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

C20H22N4OS2 — CID 8574061

IUPACN-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
SMILESO=C(CSCc1cccs1)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C20H22N4OS2/c25-19(14-26-13-17-8-5-11-27-17)21-16-7-4-6-15(12-16)20-23-22-18-9-2-1-3-10-24(18)20/h4-8,11-12H,1-3,9-10,13-14H2,(H,21,25)
InChIKeyXJRIBIOQTZFHRQ-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.60
Rot. Bonds6

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

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide (PubChem CID 8574061) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
PubChem CID8574061
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC NameN-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
SMILESO=C(CSCc1cccs1)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C20H22N4OS2/c25-19(14-26-13-17-8-5-11-27-17)21-16-7-4-6-15(12-16)20-23-22-18-9-2-1-3-10-24(18)20/h4-8,11-12H,1-3,9-10,13-14H2,(H,21,25)
InChIKeyXJRIBIOQTZFHRQ-UHFFFAOYSA-N
XLogP4.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
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
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
3-(4-methylphenyl)sulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 26555101
2-(3,4-dichlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 7927552
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 24686603
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
2-(3,5-dimethylphenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 8960822
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-[(1S)-cyclopent-2-en-1-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 41117337
3-methyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]thiophene-2-carboxamide
CID 91889062

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide?
The IUPAC name of N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide (CID 8574061) is N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide is O=C(CSCc1cccs1)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide?
The InChIKey is XJRIBIOQTZFHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c25-19(14-26-13-17-8-5-11-27-17)21-16-7-4-6-15(12-16)20-23-22-18-9-2-1-3-10-24(18)20/h4-8,11-12H,1-3,9-10,13-14H2,(H,21,25).
What are the key properties of N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide?
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide has a molecular weight of 398.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 8574061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).