N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide

C20H26N6O2S — CID 24523874

IUPACN-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide
SMILESO=C(CSc1nnc2n1CCCCC2)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C20H26N6O2S/c27-18(15-29-20-23-22-17-9-5-2-6-10-26(17)20)24-11-13-25(14-12-24)19(28)21-16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,28)
InChIKeyQOQYFLVJXJPDJG-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.47
Rot. Bonds4

About N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide

N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide (PubChem CID 24523874) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide
PubChem CID24523874
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC NameN-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide
SMILESO=C(CSc1nnc2n1CCCCC2)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C20H26N6O2S/c27-18(15-29-20-23-22-17-9-5-2-6-10-26(17)20)24-11-13-25(14-12-24)19(28)21-16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,28)
InChIKeyQOQYFLVJXJPDJG-UHFFFAOYSA-N
XLogP2.47
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide 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

N-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877428
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 24522323
4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 24621264
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)benzoic acid
CID 43415521
N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 4826675
4-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 55443705
(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
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876686
N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 9437334
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877553
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876748

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide?
The IUPAC name of N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide (CID 24523874) is N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide.
What is the SMILES notation for N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide?
The canonical SMILES for N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide is O=C(CSc1nnc2n1CCCCC2)N1CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide?
The InChIKey is QOQYFLVJXJPDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c27-18(15-29-20-23-22-17-9-5-2-6-10-26(17)20)24-11-13-25(14-12-24)19(28)21-16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,28).
What are the key properties of N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide?
N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide has a molecular weight of 414.54 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide is sourced from PubChem (CID 24523874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).