(2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide

C21H22N4OS — CID 7224544

IUPAC(2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCC(C)Cn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nc2ccccc21
InChIInChI=1S/C21H22N4OS/c1-14(2)13-25-19-10-5-4-9-18(19)24-21(25)27-15(3)20(26)23-17-8-6-7-16(11-17)12-22/h4-11,14-15H,13H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyYQCLKHXRDYSQGU-HNNXBMFYSA-N
MW378.50 g/mol
LogP4.68
Rot. Bonds6

About (2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide

(2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 7224544) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
PubChem CID7224544
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCC(C)Cn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nc2ccccc21
InChIInChI=1S/C21H22N4OS/c1-14(2)13-25-19-10-5-4-9-18(19)24-21(25)27-15(3)20(26)23-17-8-6-7-16(11-17)12-22/h4-11,14-15H,13H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyYQCLKHXRDYSQGU-HNNXBMFYSA-N
XLogP4.68
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78452550
N-(3-cyanophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 46648435
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 8964103
N-(3-cyanophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
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(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 7251062
(2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40785630
(2R)-N-cyclopropyl-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7246705
(2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 9360732
(2S)-N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529318
4-[[(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7171444
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224530
N-(3-cyanophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide (CID 7224544) is (2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide is CC(C)Cn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nc2ccccc21.
What is the InChIKey of (2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is YQCLKHXRDYSQGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14(2)13-25-19-10-5-4-9-18(19)24-21(25)27-15(3)20(26)23-17-8-6-7-16(11-17)12-22/h4-11,14-15H,13H2,1-3H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide?
(2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 378.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 7224544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).