1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one

C13H17N3OS — CID 55136042

IUPAC1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one
SMILESNCC#Cc1csc(CN2CCNC(=O)CC2)c1
InChIInChI=1S/C13H17N3OS/c14-4-1-2-11-8-12(18-10-11)9-16-6-3-13(17)15-5-7-16/h8,10H,3-7,9,14H2,(H,15,17)
InChIKeyOEIOIFOUCACDJE-UHFFFAOYSA-N
MW263.37 g/mol
LogP0.38
Rot. Bonds2

About 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one

1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one (PubChem CID 55136042) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one
PubChem CID55136042
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one
SMILESNCC#Cc1csc(CN2CCNC(=O)CC2)c1
InChIInChI=1S/C13H17N3OS/c14-4-1-2-11-8-12(18-10-11)9-16-6-3-13(17)15-5-7-16/h8,10H,3-7,9,14H2,(H,15,17)
InChIKeyOEIOIFOUCACDJE-UHFFFAOYSA-N
XLogP0.38
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one 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 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one (CID 55136042) is 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one is NCC#Cc1csc(CN2CCNC(=O)CC2)c1.
What is the InChIKey of 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is OEIOIFOUCACDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c14-4-1-2-11-8-12(18-10-11)9-16-6-3-13(17)15-5-7-16/h8,10H,3-7,9,14H2,(H,15,17).
What are the key properties of 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one?
1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 263.37 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 55136042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).