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

C12H19ClN2OS — CID 43372505

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide
SMILESCC(C)CC(C)NC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H19ClN2OS/c1-8(2)4-9(3)14-11(16)5-12-15-10(6-13)7-17-12/h7-9H,4-6H2,1-3H3,(H,14,16)
InChIKeyNVCHTOWWCXIFPI-UHFFFAOYSA-N
MW274.82 g/mol
LogP2.98
Rot. Bonds6

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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide (PubChem CID 43372505) has the molecular formula C12H19ClN2OS and a molecular weight of 274.82 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide
PubChem CID43372505
Molecular FormulaC12H19ClN2OS
Molecular Weight274.82 g/mol
Exact Mass274.09
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide
SMILESCC(C)CC(C)NC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H19ClN2OS/c1-8(2)4-9(3)14-11(16)5-12-15-10(6-13)7-17-12/h7-9H,4-6H2,1-3H3,(H,14,16)
InChIKeyNVCHTOWWCXIFPI-UHFFFAOYSA-N
XLogP2.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 52.98
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-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide
CID 62199892
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 16768117
2-[4-(aminomethyl)-1,3-thiazol-2-yl]-N-propan-2-ylacetamide
CID 171049245
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide
CID 65042316
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropylacetamide
CID 16767849
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 43244296
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 43320104
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylcyclohexyl)acetamide
CID 43320110
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 43140266
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-iodophenyl)acetamide
CID 43319978
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclohexylacetamide
CID 16768363
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 63294452

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide (CID 43372505) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide is CC(C)CC(C)NC(=O)Cc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide?
The InChIKey is NVCHTOWWCXIFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2OS/c1-8(2)4-9(3)14-11(16)5-12-15-10(6-13)7-17-12/h7-9H,4-6H2,1-3H3,(H,14,16).
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide has a molecular weight of 274.82 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylpentan-2-yl)acetamide is sourced from PubChem (CID 43372505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).