(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide

C21H25N3OS — CID 2530693

IUPAC(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
SMILESCSCC[C@@H](NC(=O)C[C@H](C)c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N3OS/c1-15(16-8-4-3-5-9-16)14-20(25)22-19(12-13-26-2)21-23-17-10-6-7-11-18(17)24-21/h3-11,15,19H,12-14H2,1-2H3,(H,22,25)(H,23,24)/t15-,19+/m0/s1
InChIKeyXXJHIFSSYDKBBC-HNAYVOBHSA-N
MW367.52 g/mol
LogP4.67
Rot. Bonds8

About (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide

(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide (PubChem CID 2530693) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
PubChem CID2530693
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
SMILESCSCC[C@@H](NC(=O)C[C@H](C)c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N3OS/c1-15(16-8-4-3-5-9-16)14-20(25)22-19(12-13-26-2)21-23-17-10-6-7-11-18(17)24-21/h3-11,15,19H,12-14H2,1-2H3,(H,22,25)(H,23,24)/t15-,19+/m0/s1
InChIKeyXXJHIFSSYDKBBC-HNAYVOBHSA-N
XLogP4.67
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-phenylbutanamide
CID 41083085
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide
CID 51425732
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 42931380
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1H-indol-3-yl)acetamide
CID 2124947
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethylphenyl)acetamide
CID 4807149
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-thiophen-2-ylacetamide
CID 2084751

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide (CID 2530693) is (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide is CSCC[C@@H](NC(=O)C[C@H](C)c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide?
The InChIKey is XXJHIFSSYDKBBC-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15(16-8-4-3-5-9-16)14-20(25)22-19(12-13-26-2)21-23-17-10-6-7-11-18(17)24-21/h3-11,15,19H,12-14H2,1-2H3,(H,22,25)(H,23,24)/t15-,19+/m0/s1.
What are the key properties of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide?
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide has a molecular weight of 367.52 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide is sourced from PubChem (CID 2530693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).