N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide

C8H12BrN3O2S — CID 80671961

IUPACN-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide
SMILESCOCC(Br)CN(C)C(=O)c1cnns1
InChIInChI=1S/C8H12BrN3O2S/c1-12(4-6(9)5-14-2)8(13)7-3-10-11-15-7/h3,6H,4-5H2,1-2H3
InChIKeyBNHGGYGPIMWQRG-UHFFFAOYSA-N
MW294.17 g/mol
LogP1.02
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide

N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide (PubChem CID 80671961) has the molecular formula C8H12BrN3O2S and a molecular weight of 294.17 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide
PubChem CID80671961
Molecular FormulaC8H12BrN3O2S
Molecular Weight294.17 g/mol
Exact Mass292.98
IUPAC NameN-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide
SMILESCOCC(Br)CN(C)C(=O)c1cnns1
InChIInChI=1S/C8H12BrN3O2S/c1-12(4-6(9)5-14-2)8(13)7-3-10-11-15-7/h3,6H,4-5H2,1-2H3
InChIKeyBNHGGYGPIMWQRG-UHFFFAOYSA-N
XLogP1.02
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide (CID 80671961) is N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide is COCC(Br)CN(C)C(=O)c1cnns1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide?
The InChIKey is BNHGGYGPIMWQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2S/c1-12(4-6(9)5-14-2)8(13)7-3-10-11-15-7/h3,6H,4-5H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide?
N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide has a molecular weight of 294.17 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 80671961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).