N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide

C13H13BrN2OS — CID 80662159

IUPACN-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(c1cscn1)N(CCBr)Cc1ccccc1
InChIInChI=1S/C13H13BrN2OS/c14-6-7-16(8-11-4-2-1-3-5-11)13(17)12-9-18-10-15-12/h1-5,9-10H,6-8H2
InChIKeyCBMVHDKLAJSCIW-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.18
Rot. Bonds5

About N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide

N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide (PubChem CID 80662159) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide
PubChem CID80662159
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC NameN-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(c1cscn1)N(CCBr)Cc1ccccc1
InChIInChI=1S/C13H13BrN2OS/c14-6-7-16(8-11-4-2-1-3-5-11)13(17)12-9-18-10-15-12/h1-5,9-10H,6-8H2
InChIKeyCBMVHDKLAJSCIW-UHFFFAOYSA-N
XLogP3.18
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 138044082
N-(3-amino-3-oxopropyl)-N-benzyl-1,3-thiazole-4-carboxamide
CID 63048716
N-(2-bromoethyl)-N-ethyl-1,3-thiazole-4-carboxamide
CID 80660747
N-benzyl-N-phenyl-1,3-thiazole-4-carboxamide
CID 62044821
N-benzyl-N-(2-bromoethyl)-4-hydroxybenzamide
CID 80663058
N-propyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 29151812
N-[(3-aminophenyl)methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 63022155
N-methyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 63049772
N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide
CID 107705893
N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide
CID 80662656
N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 80661970
N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide
CID 80661556

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide (CID 80662159) is N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide is O=C(c1cscn1)N(CCBr)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CBMVHDKLAJSCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-6-7-16(8-11-4-2-1-3-5-11)13(17)12-9-18-10-15-12/h1-5,9-10H,6-8H2.
What are the key properties of N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide?
N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 325.23 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 80662159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).