(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide

C20H22ClN3OS — CID 9267560

IUPAC(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@@H](C)Sc1nc2ccc(Cl)cc2[nH]1)c1ccccc1
InChIInChI=1S/C20H22ClN3OS/c1-3-14(15-7-5-4-6-8-15)12-22-19(25)13(2)26-20-23-17-10-9-16(21)11-18(17)24-20/h4-11,13-14H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,14+/m1/s1
InChIKeyKHXZEXNPURPMDR-KGLIPLIRSA-N
MW387.94 g/mol
LogP5.01
Rot. Bonds7

About (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide

(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide (PubChem CID 9267560) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
PubChem CID9267560
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@@H](C)Sc1nc2ccc(Cl)cc2[nH]1)c1ccccc1
InChIInChI=1S/C20H22ClN3OS/c1-3-14(15-7-5-4-6-8-15)12-22-19(25)13(2)26-20-23-17-10-9-16(21)11-18(17)24-20/h4-11,13-14H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,14+/m1/s1
InChIKeyKHXZEXNPURPMDR-KGLIPLIRSA-N
XLogP5.01
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7225718
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 42985395
(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2617970
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2085290
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 50878281
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7246804
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylbutyl]propanamide
CID 8725520
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-dichlorophenyl)propanamide
CID 3344758
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,5-dichlorophenyl)propanamide
CID 16539514
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7225818
(2S)-N-benzyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7152425

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
The IUPAC name of (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide (CID 9267560) is (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide.
What is the SMILES notation for (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
The canonical SMILES for (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide is CC[C@@H](CNC(=O)[C@@H](C)Sc1nc2ccc(Cl)cc2[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
The InChIKey is KHXZEXNPURPMDR-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-3-14(15-7-5-4-6-8-15)12-22-19(25)13(2)26-20-23-17-10-9-16(21)11-18(17)24-20/h4-11,13-14H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,14+/m1/s1.
What are the key properties of (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide has a molecular weight of 387.94 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide is sourced from PubChem (CID 9267560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).