N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide

C18H22FN5O2S — CID 7877342

IUPACN-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc2n1CCCCC2
InChIInChI=1S/C18H22FN5O2S/c1-23(11-16(25)20-14-8-6-13(19)7-9-14)17(26)12-27-18-22-21-15-5-3-2-4-10-24(15)18/h6-9H,2-5,10-12H2,1H3,(H,20,25)
InChIKeyPMLIUCMIJYLRAS-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.33
Rot. Bonds6

About N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide

N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide (PubChem CID 7877342) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide
PubChem CID7877342
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC NameN-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc2n1CCCCC2
InChIInChI=1S/C18H22FN5O2S/c1-23(11-16(25)20-14-8-6-13(19)7-9-14)17(26)12-27-18-22-21-15-5-3-2-4-10-24(15)18/h6-9H,2-5,10-12H2,1H3,(H,20,25)
InChIKeyPMLIUCMIJYLRAS-UHFFFAOYSA-N
XLogP2.33
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide (CID 7877342) is N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide is CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc2n1CCCCC2.
What is the InChIKey of N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide?
The InChIKey is PMLIUCMIJYLRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c1-23(11-16(25)20-14-8-6-13(19)7-9-14)17(26)12-27-18-22-21-15-5-3-2-4-10-24(15)18/h6-9H,2-5,10-12H2,1H3,(H,20,25).
What are the key properties of N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide?
N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide has a molecular weight of 391.47 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[methyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide is sourced from PubChem (CID 7877342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).