3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide

C9H13BrN2OS — CID 82110091

IUPAC3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide
SMILESCc1nc(CNC(=O)CCBr)sc1C
InChIInChI=1S/C9H13BrN2OS/c1-6-7(2)14-9(12-6)5-11-8(13)3-4-10/h3-5H2,1-2H3,(H,11,13)
InChIKeyOOLFVNRVGKZHGA-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.16
Rot. Bonds4

About 3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide

3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide (PubChem CID 82110091) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide
PubChem CID82110091
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide
SMILESCc1nc(CNC(=O)CCBr)sc1C
InChIInChI=1S/C9H13BrN2OS/c1-6-7(2)14-9(12-6)5-11-8(13)3-4-10/h3-5H2,1-2H3,(H,11,13)
InChIKeyOOLFVNRVGKZHGA-UHFFFAOYSA-N
XLogP2.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.16
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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(4-fluorophenyl)propanamide
CID 110739127
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-phenylpropanamide
CID 110441535
3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 82110563
2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 120550517
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122065703
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]benzamide
CID 110443135
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110446475
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]benzamide
CID 58883688
3-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 110388696
2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63627979
phenyl N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739115
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-ethyl-2-hydroxybutyl)urea
CID 71867529

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide?
The IUPAC name of 3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide (CID 82110091) is 3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide is Cc1nc(CNC(=O)CCBr)sc1C.
What is the InChIKey of 3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide?
The InChIKey is OOLFVNRVGKZHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-6-7(2)14-9(12-6)5-11-8(13)3-4-10/h3-5H2,1-2H3,(H,11,13).
What are the key properties of 3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide?
3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide has a molecular weight of 277.19 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide is sourced from PubChem (CID 82110091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).