2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide

C20H20ClN3OS — CID 46674728

IUPAC2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C20H20ClN3OS/c1-3-11-22-19(25)14(2)26-20-23-17-12-16(21)9-10-18(17)24(20)13-15-7-5-4-6-8-15/h3-10,12,14H,1,11,13H2,2H3,(H,22,25)
InChIKeyBZQMZBMMIMUYNG-UHFFFAOYSA-N
MW385.92 g/mol
LogP4.52
Rot. Bonds7

About 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide

2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide (PubChem CID 46674728) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide
PubChem CID46674728
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C20H20ClN3OS/c1-3-11-22-19(25)14(2)26-20-23-17-12-16(21)9-10-18(17)24(20)13-15-7-5-4-6-8-15/h3-10,12,14H,1,11,13H2,2H3,(H,22,25)
InChIKeyBZQMZBMMIMUYNG-UHFFFAOYSA-N
XLogP4.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-carbamoylpropanamide
CID 7024063
(2S)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41082919
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235316
1-[2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylpropanoyl]imidazolidin-2-one
CID 42893462
(2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 8851918
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 51234476
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetamide
CID 3892285
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide
CID 70695921
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 51234910
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 8726103
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 3951001

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide?
The IUPAC name of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide (CID 46674728) is 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide?
The canonical SMILES for 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Sc1nc2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide?
The InChIKey is BZQMZBMMIMUYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-3-11-22-19(25)14(2)26-20-23-17-12-16(21)9-10-18(17)24(20)13-15-7-5-4-6-8-15/h3-10,12,14H,1,11,13H2,2H3,(H,22,25).
What are the key properties of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide?
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide has a molecular weight of 385.92 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 46674728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).