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

C9H13BrN2OS — CID 62856861

IUPAC2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
SMILESCCC(Br)C(=O)NCc1nc(C)cs1
InChIInChI=1S/C9H13BrN2OS/c1-3-7(10)9(13)11-4-8-12-6(2)5-14-8/h5,7H,3-4H2,1-2H3,(H,11,13)
InChIKeySJEFQIPAEAPAPM-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.24
Rot. Bonds4

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

2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide (PubChem CID 62856861) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
PubChem CID62856861
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
SMILESCCC(Br)C(=O)NCc1nc(C)cs1
InChIInChI=1S/C9H13BrN2OS/c1-3-7(10)9(13)11-4-8-12-6(2)5-14-8/h5,7H,3-4H2,1-2H3,(H,11,13)
InChIKeySJEFQIPAEAPAPM-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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

(2S)-2-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 130629082
(2S,3S)-2-amino-3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 61157071
2-cyano-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 55208431
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 82110563
N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 110739073
(2S)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-pyrazol-1-ylpropanamide
CID 94036213
2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 61043728
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
(2R)-2-(4-methoxyphenoxy)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 30955486
2-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutanamide
CID 114927077

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide?
The IUPAC name of 2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide (CID 62856861) is 2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide.
What is the SMILES notation for 2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide?
The canonical SMILES for 2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide is CCC(Br)C(=O)NCc1nc(C)cs1.
What is the InChIKey of 2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide?
The InChIKey is SJEFQIPAEAPAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-3-7(10)9(13)11-4-8-12-6(2)5-14-8/h5,7H,3-4H2,1-2H3,(H,11,13).
What are the key properties of 2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide?
2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide has a molecular weight of 277.19 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide is sourced from PubChem (CID 62856861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).