R30

N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide

Created:	2015-03-06
Last modified:	2015-06-17

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2 entries where R30 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	21

2D diagram of R30

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Chemical Component Summary
Name	N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
Systematic Name (OpenEye OEToolkits)	N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]propanamide
Formula	C₂₂ H₂₁ N₅ O₂ S
Molecular Weight	419.499
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N(c1ccc(NC(CC)=O)cc1)Cc2cscc2)Cn3nnc4c3cccc4
SMILES	CACTVS	3.385	CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
SMILES	OpenEye OEToolkits	1.9.2	CCC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
Canonical SMILES	CACTVS	3.385	CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
InChI	InChI	1.03	InChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)
InChIKey	InChI	1.03	TWIVXCFEBRGEKY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	56932132
ChEMBL	CHEMBL2442067

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