N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide

C26H25N5O2S — CID 166398248

IUPACN-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccsc1
InChIInChI=1S/C26H25N5O2S/c1-16-29-22-11-18(7-8-24(22)31(16)14-17-9-10-34-15-17)25(32)30-23(26(33)27-2)12-19-13-28-21-6-4-3-5-20(19)21/h3-11,13,15,23,28H,12,14H2,1-2H3,(H,27,33)(H,30,32)/t23-/m0/s1
InChIKeyXWYXLFSTSTYQKZ-QHCPKHFHSA-N
MW471.59 g/mol
LogP4.02
Rot. Bonds7

About N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 166398248) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide
PubChem CID166398248
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC NameN-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccsc1
InChIInChI=1S/C26H25N5O2S/c1-16-29-22-11-18(7-8-24(22)31(16)14-17-9-10-34-15-17)25(32)30-23(26(33)27-2)12-19-13-28-21-6-4-3-5-20(19)21/h3-11,13,15,23,28H,12,14H2,1-2H3,(H,27,33)(H,30,32)/t23-/m0/s1
InChIKeyXWYXLFSTSTYQKZ-QHCPKHFHSA-N
XLogP4.02
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N,2-dimethyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide
CID 155949376
3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 166398241
N-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 7596511
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate
CID 55938364
methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 5276821
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-(1H-indol-3-yl)acetamide
CID 110794762

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide (CID 166398248) is N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccsc1.
What is the InChIKey of N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is XWYXLFSTSTYQKZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-16-29-22-11-18(7-8-24(22)31(16)14-17-9-10-34-15-17)25(32)30-23(26(33)27-2)12-19-13-28-21-6-4-3-5-20(19)21/h3-11,13,15,23,28H,12,14H2,1-2H3,(H,27,33)(H,30,32)/t23-/m0/s1.
What are the key properties of N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 166398248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).