N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

C13H21BrN2OS — CID 114168808

IUPACN-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCCC(CC)C(Br)CNC(=O)c1sc(C)nc1C
InChIInChI=1S/C13H21BrN2OS/c1-5-10(6-2)11(14)7-15-13(17)12-8(3)16-9(4)18-12/h10-11H,5-7H2,1-4H3,(H,15,17)
InChIKeyCFYVWFWLQPUXGF-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.69
Rot. Bonds6

About N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 114168808) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID114168808
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC NameN-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCCC(CC)C(Br)CNC(=O)c1sc(C)nc1C
InChIInChI=1S/C13H21BrN2OS/c1-5-10(6-2)11(14)7-15-13(17)12-8(3)16-9(4)18-12/h10-11H,5-7H2,1-4H3,(H,15,17)
InChIKeyCFYVWFWLQPUXGF-UHFFFAOYSA-N
XLogP3.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 114168808) is N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide is CCC(CC)C(Br)CNC(=O)c1sc(C)nc1C.
What is the InChIKey of N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is CFYVWFWLQPUXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-5-10(6-2)11(14)7-15-13(17)12-8(3)16-9(4)18-12/h10-11H,5-7H2,1-4H3,(H,15,17).
What are the key properties of N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 333.30 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 114168808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).