4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide

C19H31N5O3 — CID 91772509

IUPAC4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)CCC(=O)N2CCCCCC2)C1
InChIInChI=1S/C19H31N5O3/c1-2-24-16(13-25)21-22-19(24)14-11-15(12-14)20-17(26)7-8-18(27)23-9-5-3-4-6-10-23/h14-15,25H,2-13H2,1H3,(H,20,26)
InChIKeyZJYQLIYQZFHAKK-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.34
Rot. Bonds7

About 4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide

4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide (PubChem CID 91772509) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide
PubChem CID91772509
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)CCC(=O)N2CCCCCC2)C1
InChIInChI=1S/C19H31N5O3/c1-2-24-16(13-25)21-22-19(24)14-11-15(12-14)20-17(26)7-8-18(27)23-9-5-3-4-6-10-23/h14-15,25H,2-13H2,1H3,(H,20,26)
InChIKeyZJYQLIYQZFHAKK-UHFFFAOYSA-N
XLogP1.34
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide 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-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide?
The IUPAC name of 4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide (CID 91772509) is 4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide is CCn1c(CO)nnc1C1CC(NC(=O)CCC(=O)N2CCCCCC2)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide?
The InChIKey is ZJYQLIYQZFHAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-2-24-16(13-25)21-22-19(24)14-11-15(12-14)20-17(26)7-8-18(27)23-9-5-3-4-6-10-23/h14-15,25H,2-13H2,1H3,(H,20,26).
What are the key properties of 4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide?
4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide has a molecular weight of 377.49 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-oxobutanamide is sourced from PubChem (CID 91772509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).