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

C8H11BrN2OS — CID 82110563

IUPAC3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
SMILESCc1csc(CNC(=O)CCBr)n1
InChIInChI=1S/C8H11BrN2OS/c1-6-5-13-8(11-6)4-10-7(12)2-3-9/h5H,2-4H2,1H3,(H,10,12)
InChIKeyCKHCJAHQLGAHHF-UHFFFAOYSA-N
MW263.16 g/mol
LogP1.85
Rot. Bonds4

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

3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide (PubChem CID 82110563) has the molecular formula C8H11BrN2OS and a molecular weight of 263.16 g/mol. Its IUPAC name is 3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
PubChem CID82110563
Molecular FormulaC8H11BrN2OS
Molecular Weight263.16 g/mol
Exact Mass261.98
IUPAC Name3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
SMILESCc1csc(CNC(=O)CCBr)n1
InChIInChI=1S/C8H11BrN2OS/c1-6-5-13-8(11-6)4-10-7(12)2-3-9/h5H,2-4H2,1H3,(H,10,12)
InChIKeyCKHCJAHQLGAHHF-UHFFFAOYSA-N
XLogP1.85
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 51.85
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-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 110739073
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 61044456
2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 61043728
3-(4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 29278184
7-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]heptanamide;dihydrochloride
CID 119839230
tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate
CID 106707202
ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate
CID 110465416
3-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide;dihydrochloride
CID 119839268
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
3-bromo-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 82110922
2-(2-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 51291453
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924252

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide?
The IUPAC name of 3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide (CID 82110563) is 3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide is Cc1csc(CNC(=O)CCBr)n1.
What is the InChIKey of 3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide?
The InChIKey is CKHCJAHQLGAHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2OS/c1-6-5-13-8(11-6)4-10-7(12)2-3-9/h5H,2-4H2,1H3,(H,10,12).
What are the key properties of 3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide?
3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide has a molecular weight of 263.16 g/mol, XLogP of 1.85, 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-methyl-1,3-thiazol-2-yl)methyl]propanamide is sourced from PubChem (CID 82110563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).