(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide

C21H21N3O2S — CID 7251062

IUPAC(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2ccccc21
InChIInChI=1S/C21H21N3O2S/c1-4-12-24-19-11-6-5-10-18(19)23-21(24)27-15(3)20(26)22-17-9-7-8-16(13-17)14(2)25/h4-11,13,15H,1,12H2,2-3H3,(H,22,26)/t15-/m0/s1
InChIKeyJWYWQKNWSRWNGR-HNNXBMFYSA-N
MW379.49 g/mol
LogP4.54
Rot. Bonds7

About (2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide

(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 7251062) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
PubChem CID7251062
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2ccccc21
InChIInChI=1S/C21H21N3O2S/c1-4-12-24-19-11-6-5-10-18(19)23-21(24)27-15(3)20(26)22-17-9-7-8-16(13-17)14(2)25/h4-11,13,15H,1,12H2,2-3H3,(H,22,26)/t15-/m0/s1
InChIKeyJWYWQKNWSRWNGR-HNNXBMFYSA-N
XLogP4.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetylphenyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 51280107
(2S)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7751960
(2R)-N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 40654359
(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 42089259
(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168600
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 134037680
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
N-(3-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234714
N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 4804927
(2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224544
(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 8616048
ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 41056892

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide (CID 7251062) is (2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2ccccc21.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
The InChIKey is JWYWQKNWSRWNGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-4-12-24-19-11-6-5-10-18(19)23-21(24)27-15(3)20(26)22-17-9-7-8-16(13-17)14(2)25/h4-11,13,15H,1,12H2,2-3H3,(H,22,26)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 379.49 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7251062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).