N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C24H22FN5OS2 — CID 55548772

IUPACN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1ccccc1SCc1cscn1
InChIInChI=1S/C24H22FN5OS2/c25-19-10-9-16(23-29-28-22-8-2-1-5-11-30(22)23)12-20(19)27-24(31)18-6-3-4-7-21(18)33-14-17-13-32-15-26-17/h3-4,6-7,9-10,12-13,15H,1-2,5,8,11,14H2,(H,27,31)
InChIKeyXVGBXXUAMVGHSG-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.81
Rot. Bonds6

About N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 55548772) has the molecular formula C24H22FN5OS2 and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
PubChem CID55548772
Molecular FormulaC24H22FN5OS2
Molecular Weight479.61 g/mol
Exact Mass479.12
IUPAC NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1ccccc1SCc1cscn1
InChIInChI=1S/C24H22FN5OS2/c25-19-10-9-16(23-29-28-22-8-2-1-5-11-30(22)23)12-20(19)27-24(31)18-6-3-4-7-21(18)33-14-17-13-32-15-26-17/h3-4,6-7,9-10,12-13,15H,1-2,5,8,11,14H2,(H,27,31)
InChIKeyXVGBXXUAMVGHSG-UHFFFAOYSA-N
XLogP5.81
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
N-(5-fluoro-2-methylphenyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 55528362
2-(aminomethyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119841775
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 55549495
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(phenoxymethyl)furan-2-carboxamide
CID 55540200
2-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide
CID 119841748
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]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55870834
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
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738
2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55547668

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 55548772) is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1ccccc1SCc1cscn1.
What is the InChIKey of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The InChIKey is XVGBXXUAMVGHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5OS2/c25-19-10-9-16(23-29-28-22-8-2-1-5-11-30(22)23)12-20(19)27-24(31)18-6-3-4-7-21(18)33-14-17-13-32-15-26-17/h3-4,6-7,9-10,12-13,15H,1-2,5,8,11,14H2,(H,27,31).
What are the key properties of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 479.61 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 55548772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).