(2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide

C18H22N4O2S — CID 7876639

IUPAC(2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C18H22N4O2S/c1-12(23)14-7-9-15(10-8-14)19-17(24)13(2)25-18-21-20-16-6-4-3-5-11-22(16)18/h7-10,13H,3-6,11H2,1-2H3,(H,19,24)/t13-/m0/s1
InChIKeyBMDRTOHUAXFQCC-ZDUSSCGKSA-N
MW358.47 g/mol
LogP3.33
Rot. Bonds5

About (2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide

(2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide (PubChem CID 7876639) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
PubChem CID7876639
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C18H22N4O2S/c1-12(23)14-7-9-15(10-8-14)19-17(24)13(2)25-18-21-20-16-6-4-3-5-11-22(16)18/h7-10,13H,3-6,11H2,1-2H3,(H,19,24)/t13-/m0/s1
InChIKeyBMDRTOHUAXFQCC-ZDUSSCGKSA-N
XLogP3.33
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide 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

(2R)-N-(3,5-dichlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7876650
(2S)-N-(1,3-benzodioxol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877041
(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7877190
N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42981296
1-(4-chlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 42984359
(2S)-N-(methylcarbamoyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877107
(2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 31107839
(2R)-N-(4-fluorophenyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876820
(2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877217
2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanoylamino]-3,4,5,6-tetrahydropentalene-1-carboxamide
CID 155607934
(2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7876257
N-(4-acetylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3167976

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide (CID 7876639) is (2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide is CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc3n2CCCCC3)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide?
The InChIKey is BMDRTOHUAXFQCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12(23)14-7-9-15(10-8-14)19-17(24)13(2)25-18-21-20-16-6-4-3-5-11-22(16)18/h7-10,13H,3-6,11H2,1-2H3,(H,19,24)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide?
(2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide has a molecular weight of 358.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide is sourced from PubChem (CID 7876639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).