4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide

C19H32N6O3 — CID 94441053

IUPAC4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESCCCC(=O)N1CCCN(C(=O)NCCCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C19H32N6O3/c1-2-7-17(26)22-10-6-11-23(15-14-22)18(27)20-9-5-13-25-19(28)24-12-4-3-8-16(24)21-25/h2-15H2,1H3,(H,20,27)
InChIKeyUTYZIMJGVPYTBW-UHFFFAOYSA-N
MW392.50 g/mol
LogP0.82
Rot. Bonds6

About 4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide

4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide (PubChem CID 94441053) has the molecular formula C19H32N6O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide
PubChem CID94441053
Molecular FormulaC19H32N6O3
Molecular Weight392.50 g/mol
Exact Mass392.25
IUPAC Name4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESCCCC(=O)N1CCCN(C(=O)NCCCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C19H32N6O3/c1-2-7-17(26)22-10-6-11-23(15-14-22)18(27)20-9-5-13-25-19(28)24-12-4-3-8-16(24)21-25/h2-15H2,1H3,(H,20,27)
InChIKeyUTYZIMJGVPYTBW-UHFFFAOYSA-N
XLogP0.82
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-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

Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide (CID 94441053) is 4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide is CCCC(=O)N1CCCN(C(=O)NCCCn2nc3n(c2=O)CCCC3)CC1.
What is the InChIKey of 4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide?
The InChIKey is UTYZIMJGVPYTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O3/c1-2-7-17(26)22-10-6-11-23(15-14-22)18(27)20-9-5-13-25-19(28)24-12-4-3-8-16(24)21-25/h2-15H2,1H3,(H,20,27).
What are the key properties of 4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide?
4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 94441053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).