N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide

C12H19BrN2OS — CID 106356098

IUPACN-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC(CCBr)C(C)(C)C)cs1
InChIInChI=1S/C12H19BrN2OS/c1-8-14-9(7-17-8)11(16)15-10(5-6-13)12(2,3)4/h7,10H,5-6H2,1-4H3,(H,15,16)
InChIKeyMUHJVRWZPIXAPS-UHFFFAOYSA-N
MW319.27 g/mol
LogP3.38
Rot. Bonds4

About N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide

N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 106356098) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID106356098
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC NameN-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC(CCBr)C(C)(C)C)cs1
InChIInChI=1S/C12H19BrN2OS/c1-8-14-9(7-17-8)11(16)15-10(5-6-13)12(2,3)4/h7,10H,5-6H2,1-4H3,(H,15,16)
InChIKeyMUHJVRWZPIXAPS-UHFFFAOYSA-N
XLogP3.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 53.38
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-hydroxybutan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 81048571
N-(1-hydroxy-4-methylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 103750834
N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198942
N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 114317795
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 103920000
N-[(2S)-1-aminopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 131019261
(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
CID 65199559
(3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 97328202
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
CID 65199703
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 77059386
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-hydroxybenzamide
CID 106356170
ethyl (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 94211552

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide (CID 106356098) is N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NC(CCBr)C(C)(C)C)cs1.
What is the InChIKey of N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is MUHJVRWZPIXAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-8-14-9(7-17-8)11(16)15-10(5-6-13)12(2,3)4/h7,10H,5-6H2,1-4H3,(H,15,16).
What are the key properties of N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide?
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 319.27 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 106356098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).