N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide

C11H18BrN3O2S — CID 106244987

IUPACN-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCCC(Br)COC
InChIInChI=1S/C11H18BrN3O2S/c1-3-4-9-10(18-15-14-9)11(16)13-6-5-8(12)7-17-2/h8H,3-7H2,1-2H3,(H,13,16)
InChIKeyXCPYOKNNUYDKCW-UHFFFAOYSA-N
MW336.26 g/mol
LogP2.02
Rot. Bonds8

About N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide

N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide (PubChem CID 106244987) has the molecular formula C11H18BrN3O2S and a molecular weight of 336.26 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide
PubChem CID106244987
Molecular FormulaC11H18BrN3O2S
Molecular Weight336.26 g/mol
Exact Mass335.03
IUPAC NameN-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCCC(Br)COC
InChIInChI=1S/C11H18BrN3O2S/c1-3-4-9-10(18-15-14-9)11(16)13-6-5-8(12)7-17-2/h8H,3-7H2,1-2H3,(H,13,16)
InChIKeyXCPYOKNNUYDKCW-UHFFFAOYSA-N
XLogP2.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-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 N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide (CID 106244987) is N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NCCC(Br)COC.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide?
The InChIKey is XCPYOKNNUYDKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2S/c1-3-4-9-10(18-15-14-9)11(16)13-6-5-8(12)7-17-2/h8H,3-7H2,1-2H3,(H,13,16).
What are the key properties of N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide?
N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide has a molecular weight of 336.26 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 106244987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).