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'}

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Related Compounds

N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide
CID 114312667
N-(2-bromopropyl)-4-propylthiadiazole-5-carboxamide
CID 114308874
N-(4-hydroxy-1-methoxybutan-2-yl)-4-propylthiadiazole-5-carboxamide
CID 106153352
N-(2,2-dimethoxyethyl)-4-propylthiadiazole-5-carboxamide
CID 65204874
N-[2-(2-chloroethoxy)ethyl]-4-propylthiadiazole-5-carboxamide
CID 114297929
N-(6-hydroxyhexyl)-4-propylthiadiazole-5-carboxamide
CID 107843629
5-[(4-propylthiadiazole-5-carbonyl)amino]pentanoic acid
CID 65205051
N-(2-bromo-3-methoxypropyl)-4-methylthiadiazole-5-carboxamide
CID 114309922
N-(2-piperidin-4-yloxyethyl)-4-propylthiadiazole-5-carboxamide
CID 65209885
N-[3-(cyclopropylamino)propyl]-4-propylthiadiazole-5-carboxamide
CID 65210069
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-propylthiadiazole-5-carboxamide
CID 65205425
N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 106245148

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).