N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide

C12H17BrN2O2S — CID 82162108

IUPACN-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nc(C)c(C(=O)CBr)s1
InChIInChI=1S/C12H17BrN2O2S/c1-4-8(5-2)11(17)15-12-14-7(3)10(18-12)9(16)6-13/h8H,4-6H2,1-3H3,(H,14,15,17)
InChIKeyZQULDXZERYHKDI-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.40
Rot. Bonds6

About N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide

N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide (PubChem CID 82162108) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide
PubChem CID82162108
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC NameN-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nc(C)c(C(=O)CBr)s1
InChIInChI=1S/C12H17BrN2O2S/c1-4-8(5-2)11(17)15-12-14-7(3)10(18-12)9(16)6-13/h8H,4-6H2,1-3H3,(H,14,15,17)
InChIKeyZQULDXZERYHKDI-UHFFFAOYSA-N
XLogP3.40
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylbutanoylamino)-4-pentan-3-yl-1,3-thiazole-5-carboxylic acid
CID 94970351
N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 82162119
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 5-amino-2-(2-ethylbutanoylamino)-1,3-thiazole-4-carboxylate
CID 82342560
ethyl 2-[(3-amino-2-methylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974660
2-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 61467509
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)propanamide
CID 19183925
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-ethylbutanamide
CID 35569941
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
2-(2-ethylbutanoylamino)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 94970495
2-ethyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]butanamide
CID 112771343
2-ethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3357171

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide?
The IUPAC name of N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide (CID 82162108) is N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide?
The canonical SMILES for N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1nc(C)c(C(=O)CBr)s1.
What is the InChIKey of N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide?
The InChIKey is ZQULDXZERYHKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-4-8(5-2)11(17)15-12-14-7(3)10(18-12)9(16)6-13/h8H,4-6H2,1-3H3,(H,14,15,17).
What are the key properties of N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide?
N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide has a molecular weight of 333.25 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 82162108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).