4-(heptoxymethyl)-N-propylthiadiazol-5-amine

C13H25N3OS — CID 55044886

IUPAC4-(heptoxymethyl)-N-propylthiadiazol-5-amine
SMILESCCCCCCCOCc1nnsc1NCCC
InChIInChI=1S/C13H25N3OS/c1-3-5-6-7-8-10-17-11-12-13(14-9-4-2)18-16-15-12/h14H,3-11H2,1-2H3
InChIKeyOIPVXQFQRADHBX-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.85
Rot. Bonds11

About 4-(heptoxymethyl)-N-propylthiadiazol-5-amine

4-(heptoxymethyl)-N-propylthiadiazol-5-amine (PubChem CID 55044886) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 4-(heptoxymethyl)-N-propylthiadiazol-5-amine.

Molecular Properties

Compound Name4-(heptoxymethyl)-N-propylthiadiazol-5-amine
PubChem CID55044886
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name4-(heptoxymethyl)-N-propylthiadiazol-5-amine
SMILESCCCCCCCOCc1nnsc1NCCC
InChIInChI=1S/C13H25N3OS/c1-3-5-6-7-8-10-17-11-12-13(14-9-4-2)18-16-15-12/h14H,3-11H2,1-2H3
InChIKeyOIPVXQFQRADHBX-UHFFFAOYSA-N
XLogP3.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(heptoxymethyl)-N-propylthiadiazol-5-amine 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-(heptoxymethyl)-N-propylthiadiazol-5-amine?
The IUPAC name of 4-(heptoxymethyl)-N-propylthiadiazol-5-amine (CID 55044886) is 4-(heptoxymethyl)-N-propylthiadiazol-5-amine.
What is the SMILES notation for 4-(heptoxymethyl)-N-propylthiadiazol-5-amine?
The canonical SMILES for 4-(heptoxymethyl)-N-propylthiadiazol-5-amine is CCCCCCCOCc1nnsc1NCCC.
What is the InChIKey of 4-(heptoxymethyl)-N-propylthiadiazol-5-amine?
The InChIKey is OIPVXQFQRADHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-3-5-6-7-8-10-17-11-12-13(14-9-4-2)18-16-15-12/h14H,3-11H2,1-2H3.
What are the key properties of 4-(heptoxymethyl)-N-propylthiadiazol-5-amine?
4-(heptoxymethyl)-N-propylthiadiazol-5-amine has a molecular weight of 271.43 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptoxymethyl)-N-propylthiadiazol-5-amine is sourced from PubChem (CID 55044886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).