N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide

C18H27N5O2 — CID 51108139

IUPACN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide
SMILESO=C(C=C1CCCCC1)Nc1ncn(CC(=O)N2CCCCCC2)n1
InChIInChI=1S/C18H27N5O2/c24-16(12-15-8-4-3-5-9-15)20-18-19-14-23(21-18)13-17(25)22-10-6-1-2-7-11-22/h12,14H,1-11,13H2,(H,20,21,24)
InChIKeyXRRHFBPYHOOUMS-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.51
Rot. Bonds4

About N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide

N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide (PubChem CID 51108139) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide
PubChem CID51108139
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide
SMILESO=C(C=C1CCCCC1)Nc1ncn(CC(=O)N2CCCCCC2)n1
InChIInChI=1S/C18H27N5O2/c24-16(12-15-8-4-3-5-9-15)20-18-19-14-23(21-18)13-17(25)22-10-6-1-2-7-11-22/h12,14H,1-11,13H2,(H,20,21,24)
InChIKeyXRRHFBPYHOOUMS-UHFFFAOYSA-N
XLogP2.51
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide (CID 51108139) is N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide is O=C(C=C1CCCCC1)Nc1ncn(CC(=O)N2CCCCCC2)n1.
What is the InChIKey of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide?
The InChIKey is XRRHFBPYHOOUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-16(12-15-8-4-3-5-9-15)20-18-19-14-23(21-18)13-17(25)22-10-6-1-2-7-11-22/h12,14H,1-11,13H2,(H,20,21,24).
What are the key properties of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide?
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide has a molecular weight of 345.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-cyclohexylideneacetamide is sourced from PubChem (CID 51108139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).