(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide

C18H16ClN3O2S — CID 2617970

IUPAC(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3ccc(Cl)cc3[nH]2)c1
InChIInChI=1S/C18H16ClN3O2S/c1-10(23)12-4-3-5-14(8-12)20-17(24)11(2)25-18-21-15-7-6-13(19)9-16(15)22-18/h3-9,11H,1-2H3,(H,20,24)(H,21,22)/t11-/m0/s1
InChIKeyFCYOBNRAWNVSII-NSHDSACASA-N
MW373.87 g/mol
LogP4.54
Rot. Bonds5

About (2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide

(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide (PubChem CID 2617970) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide
PubChem CID2617970
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3ccc(Cl)cc3[nH]2)c1
InChIInChI=1S/C18H16ClN3O2S/c1-10(23)12-4-3-5-14(8-12)20-17(24)11(2)25-18-21-15-7-6-13(19)9-16(15)22-18/h3-9,11H,1-2H3,(H,20,24)(H,21,22)/t11-/m0/s1
InChIKeyFCYOBNRAWNVSII-NSHDSACASA-N
XLogP4.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7225718
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7225818
(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2618052
N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2618184
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686121
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)propanamide
CID 7756114
(2R)-N-(3-chlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135745681
(2R)-N-(4-acetylphenyl)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propanamide
CID 7624291
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-dichlorophenyl)propanamide
CID 3344758
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,5-dichlorophenyl)propanamide
CID 16539514
(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 9267560

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide (CID 2617970) is (2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide is CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3ccc(Cl)cc3[nH]2)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The InChIKey is FCYOBNRAWNVSII-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-10(23)12-4-3-5-14(8-12)20-17(24)11(2)25-18-21-15-7-6-13(19)9-16(15)22-18/h3-9,11H,1-2H3,(H,20,24)(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide?
(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide has a molecular weight of 373.87 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 2617970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).