N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide

C8H12BrN3O2S — CID 114309922

IUPACN-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide
SMILESCOCC(Br)CNC(=O)c1snnc1C
InChIInChI=1S/C8H12BrN3O2S/c1-5-7(15-12-11-5)8(13)10-3-6(9)4-14-2/h6H,3-4H2,1-2H3,(H,10,13)
InChIKeyMEXSAQQYVQBCET-UHFFFAOYSA-N
MW294.17 g/mol
LogP0.99
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide

N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide (PubChem CID 114309922) has the molecular formula C8H12BrN3O2S and a molecular weight of 294.17 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide
PubChem CID114309922
Molecular FormulaC8H12BrN3O2S
Molecular Weight294.17 g/mol
Exact Mass292.98
IUPAC NameN-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide
SMILESCOCC(Br)CNC(=O)c1snnc1C
InChIInChI=1S/C8H12BrN3O2S/c1-5-7(15-12-11-5)8(13)10-3-6(9)4-14-2/h6H,3-4H2,1-2H3,(H,10,13)
InChIKeyMEXSAQQYVQBCET-UHFFFAOYSA-N
XLogP0.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide
CID 114312469
N-(1-chloro-3-methoxypropan-2-yl)-4-methylthiadiazole-5-carboxamide
CID 106183126
N-ethyl-4-methylthiadiazole-5-carboxamide
CID 60660728
3-methyl-2-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
CID 65220608
4-methyl-N-[(2R)-2-phenylpropyl]thiadiazole-5-carboxamide
CID 9089953
N-(2-hydroxy-4,4-dimethylpentyl)-4-methylthiadiazole-5-carboxamide
CID 102979948
N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide
CID 97417384
N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide
CID 106244987
N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide
CID 107156459
N-(2-bromo-3-methoxypropyl)pyridine-4-carboxamide
CID 114310033
N-(2-bromo-3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 114309848
N-[(4-methoxyphenyl)methyl]-4-methylthiadiazole-5-carboxamide
CID 7576735

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide (CID 114309922) is N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide is COCC(Br)CNC(=O)c1snnc1C.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide?
The InChIKey is MEXSAQQYVQBCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2S/c1-5-7(15-12-11-5)8(13)10-3-6(9)4-14-2/h6H,3-4H2,1-2H3,(H,10,13).
What are the key properties of N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide?
N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide has a molecular weight of 294.17 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 114309922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).