3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide

C13H13BrN2OS — CID 108727345

IUPAC3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
SMILESCc1nc(-c2ccc(NC(=O)CCBr)cc2)cs1
InChIInChI=1S/C13H13BrN2OS/c1-9-15-12(8-18-9)10-2-4-11(5-3-10)16-13(17)6-7-14/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyJFKCFGQDRACKSZ-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.84
Rot. Bonds4

About 3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide

3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide (PubChem CID 108727345) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
PubChem CID108727345
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
SMILESCc1nc(-c2ccc(NC(=O)CCBr)cc2)cs1
InChIInChI=1S/C13H13BrN2OS/c1-9-15-12(8-18-9)10-2-4-11(5-3-10)16-13(17)6-7-14/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyJFKCFGQDRACKSZ-UHFFFAOYSA-N
XLogP3.84
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-oxo-4-phenylbutanamide
CID 8534002
2-methoxy-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 51239098
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-phenylbutanamide
CID 2978695
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 8541420
2,2-dimethyl-N-[4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-4-oxobutyl]propanamide
CID 32757711
3-(3-methylphenyl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 122286611
2-[4-[[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetyl]amino]phenyl]acetamide
CID 31862065
3-amino-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride
CID 119694022
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108810165
methyl N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamate
CID 108727310
2-(3-fluorophenyl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 8534010
5-bromo-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pentanamide
CID 107908820

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide?
The IUPAC name of 3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide (CID 108727345) is 3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide.
What is the SMILES notation for 3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide?
The canonical SMILES for 3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide is Cc1nc(-c2ccc(NC(=O)CCBr)cc2)cs1.
What is the InChIKey of 3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide?
The InChIKey is JFKCFGQDRACKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-9-15-12(8-18-9)10-2-4-11(5-3-10)16-13(17)6-7-14/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide?
3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide has a molecular weight of 325.23 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide is sourced from PubChem (CID 108727345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).