2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide

C19H18ClF2N3OS — CID 24608823

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide
SMILESCC(NC(=O)CSCc1ccc(Cl)cc1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C19H18ClF2N3OS/c1-12(18-24-15-4-2-3-5-16(15)25(18)19(21)22)23-17(26)11-27-10-13-6-8-14(20)9-7-13/h2-9,12,19H,10-11H2,1H3,(H,23,26)
InChIKeyJHSXTUOIDGSPNN-UHFFFAOYSA-N
MW409.89 g/mol
LogP5.20
Rot. Bonds7

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide (PubChem CID 24608823) has the molecular formula C19H18ClF2N3OS and a molecular weight of 409.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide
PubChem CID24608823
Molecular FormulaC19H18ClF2N3OS
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide
SMILESCC(NC(=O)CSCc1ccc(Cl)cc1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C19H18ClF2N3OS/c1-12(18-24-15-4-2-3-5-16(15)25(18)19(21)22)23-17(26)11-27-10-13-6-8-14(20)9-7-13/h2-9,12,19H,10-11H2,1H3,(H,23,26)
InChIKeyJHSXTUOIDGSPNN-UHFFFAOYSA-N
XLogP5.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]propanamide
CID 7214248
2-(4-chlorophenyl)-N-[1-[1-(1-phenylethyl)benzimidazol-2-yl]ethyl]acetamide
CID 16973009
1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea
CID 42889930
2-chloro-N-[(1R)-3-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41272385
N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 40789357
4-chloro-N-[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009491
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51261747
N-[2-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 41200270
N-[2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 17466097
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103722948
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide
CID 24597937

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide (CID 24608823) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide is CC(NC(=O)CSCc1ccc(Cl)cc1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide?
The InChIKey is JHSXTUOIDGSPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3OS/c1-12(18-24-15-4-2-3-5-16(15)25(18)19(21)22)23-17(26)11-27-10-13-6-8-14(20)9-7-13/h2-9,12,19H,10-11H2,1H3,(H,23,26).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 409.89 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 24608823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).