N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide

C10H15ClN2OS — CID 62679182

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C10H15ClN2OS/c1-4-10(2,3)8(14)13-9-12-7(5-11)6-15-9/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyZFEGMSPYDJWVSN-UHFFFAOYSA-N
MW246.76 g/mol
LogP3.26
Rot. Bonds4

About N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide (PubChem CID 62679182) has the molecular formula C10H15ClN2OS and a molecular weight of 246.76 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide
PubChem CID62679182
Molecular FormulaC10H15ClN2OS
Molecular Weight246.76 g/mol
Exact Mass246.06
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C10H15ClN2OS/c1-4-10(2,3)8(14)13-9-12-7(5-11)6-15-9/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyZFEGMSPYDJWVSN-UHFFFAOYSA-N
XLogP3.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 53.26
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

2,2,2-trichloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 108745925
N-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 10398016
2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide
CID 108745941
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 43140266
N-(4-acetyl-1,3-thiazol-2-yl)-3-chloro-2,2-dimethylpropanamide
CID 64557492
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-ethylfuran-2-carboxamide
CID 79094737
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2-methoxyethoxy)acetamide
CID 108745935
N-[4-[2-[(2-amino-2-ethylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 119641765
N-[4-(chloromethyl)-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 65215041
3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 63679014
3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 63195472
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 108768245

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide (CID 62679182) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1nc(CCl)cs1.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide?
The InChIKey is ZFEGMSPYDJWVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2OS/c1-4-10(2,3)8(14)13-9-12-7(5-11)6-15-9/h6H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide has a molecular weight of 246.76 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide is sourced from PubChem (CID 62679182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).