2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C23H22F2N6OS — CID 26283640

IUPAC2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H22F2N6OS/c24-22(25)33-23-27-17-9-3-4-10-18(17)31(23)14-20(32)26-16-8-6-7-15(13-16)21-29-28-19-11-2-1-5-12-30(19)21/h3-4,6-10,13,22H,1-2,5,11-12,14H2,(H,26,32)
InChIKeyULAXQFHLFQCYOI-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.97
Rot. Bonds6

About 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 26283640) has the molecular formula C23H22F2N6OS and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID26283640
Molecular FormulaC23H22F2N6OS
Molecular Weight468.53 g/mol
Exact Mass468.15
IUPAC Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H22F2N6OS/c24-22(25)33-23-27-17-9-3-4-10-18(17)31(23)14-20(32)26-16-8-6-7-15(13-16)21-29-28-19-11-2-1-5-12-30(19)21/h3-4,6-10,13,22H,1-2,5,11-12,14H2,(H,26,32)
InChIKeyULAXQFHLFQCYOI-UHFFFAOYSA-N
XLogP4.97
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide with MolForge

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Related Compounds

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55548710
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-pyridin-4-ylacetamide
CID 39953718
3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
2-(2-methylpropylsulfonyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 86993479
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134009523
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
2-(2-methylpyrrolidin-1-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 166212467
(2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 9344246
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30764002
N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide
CID 46543245
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(6-methyl-2-pyridinyl)acetamide
CID 75479114

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 26283640) is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is O=C(Cn1c(SC(F)F)nc2ccccc21)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is ULAXQFHLFQCYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6OS/c24-22(25)33-23-27-17-9-3-4-10-18(17)31(23)14-20(32)26-16-8-6-7-15(13-16)21-29-28-19-11-2-1-5-12-30(19)21/h3-4,6-10,13,22H,1-2,5,11-12,14H2,(H,26,32).
What are the key properties of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 468.53 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 26283640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).