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

C23H21F3N6OS — CID 55548710

IUPAC2-[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
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C23H21F3N6OS/c24-15-10-9-14(21-30-29-19-8-2-1-5-11-31(19)21)12-17(15)27-20(33)13-32-18-7-4-3-6-16(18)28-23(32)34-22(25)26/h3-4,6-7,9-10,12,22H,1-2,5,8,11,13H2,(H,27,33)
InChIKeyFQZQEHGVKXESLC-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.11
Rot. Bonds6

About 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

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 (PubChem CID 55548710) has the molecular formula C23H21F3N6OS and a molecular weight of 486.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID55548710
Molecular FormulaC23H21F3N6OS
Molecular Weight486.52 g/mol
Exact Mass486.14
IUPAC Name2-[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
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C23H21F3N6OS/c24-15-10-9-14(21-30-29-19-8-2-1-5-11-31(19)21)12-17(15)27-20(33)13-32-18-7-4-3-6-16(18)28-23(32)34-22(25)26/h3-4,6-7,9-10,12,22H,1-2,5,8,11,13H2,(H,27,33)
InChIKeyFQZQEHGVKXESLC-UHFFFAOYSA-N
XLogP5.11
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30764002
N-(4-chloro-2-methylphenyl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetamide
CID 26703232
3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
CID 120612258
4-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxybutanamide
CID 120595094
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(prop-2-enoylamino)propanamide
CID 166405679
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55549764
2-[2-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]acetamide
CID 55729502
2-(difluoromethoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55539400
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
CID 76856898
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119841789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1c(SC(F)F)nc2ccccc21)Nc1cc(-c2nnc3n2CCCCC3)ccc1F.
What is the InChIKey of 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?
The InChIKey is FQZQEHGVKXESLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6OS/c24-15-10-9-14(21-30-29-19-8-2-1-5-11-31(19)21)12-17(15)27-20(33)13-32-18-7-4-3-6-16(18)28-23(32)34-22(25)26/h3-4,6-7,9-10,12,22H,1-2,5,8,11,13H2,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 486.52 g/mol, XLogP of 5.11, 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-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 55548710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).