N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide

C20H22N4OS — CID 144591189

IUPACN-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
SMILESCC(C)C[C@@H](CC#N)NC(=O)c1ccc2nc(Cc3cccs3)[nH]c2c1
InChIInChI=1S/C20H22N4OS/c1-13(2)10-15(7-8-21)22-20(25)14-5-6-17-18(11-14)24-19(23-17)12-16-4-3-9-26-16/h3-6,9,11,13,15H,7,10,12H2,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1
InChIKeyRXONGAZIETVNOU-OAHLLOKOSA-N
MW366.49 g/mol
LogP4.27
Rot. Bonds7

About N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide

N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 144591189) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
PubChem CID144591189
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
SMILESCC(C)C[C@@H](CC#N)NC(=O)c1ccc2nc(Cc3cccs3)[nH]c2c1
InChIInChI=1S/C20H22N4OS/c1-13(2)10-15(7-8-21)22-20(25)14-5-6-17-18(11-14)24-19(23-17)12-16-4-3-9-26-16/h3-6,9,11,13,15H,7,10,12H2,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1
InChIKeyRXONGAZIETVNOU-OAHLLOKOSA-N
XLogP4.27
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

6-methyl-2-(thiophen-2-ylmethyl)-1H-benzimidazole
CID 60978374
2-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]acetic acid
CID 82142003
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087376
(3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 73442763
2-methyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3H-benzimidazole-5-carboxamide
CID 51495335
5,6-dimethoxy-2-(thiophen-2-ylmethyl)-1H-benzimidazole
CID 39158334
4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 118427555
3,4-dihydroxy-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 103956007
2-amino-N-(1-thiophen-2-ylpropan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 65349627
ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate
CID 82564599
(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083786
N-[(2S)-4-methyl-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087413

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide (CID 144591189) is N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide is CC(C)C[C@@H](CC#N)NC(=O)c1ccc2nc(Cc3cccs3)[nH]c2c1.
What is the InChIKey of N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is RXONGAZIETVNOU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13(2)10-15(7-8-21)22-20(25)14-5-6-17-18(11-14)24-19(23-17)12-16-4-3-9-26-16/h3-6,9,11,13,15H,7,10,12H2,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1.
What are the key properties of N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyano-4-methylpentan-2-yl]-2-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 144591189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).