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

C12H19ClN2OS — CID 62199892

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide
SMILESCCCCC(C)NC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H19ClN2OS/c1-3-4-5-9(2)14-11(16)6-12-15-10(7-13)8-17-12/h8-9H,3-7H2,1-2H3,(H,14,16)
InChIKeyFIFYWTCMQGGDNJ-UHFFFAOYSA-N
MW274.82 g/mol
LogP3.12
Rot. Bonds7

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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide (PubChem CID 62199892) 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-hexan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide
PubChem CID62199892
Molecular FormulaC12H19ClN2OS
Molecular Weight274.82 g/mol
Exact Mass274.09
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide
SMILESCCCCC(C)NC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H19ClN2OS/c1-3-4-5-9(2)14-11(16)6-12-15-10(7-13)8-17-12/h8-9H,3-7H2,1-2H3,(H,14,16)
InChIKeyFIFYWTCMQGGDNJ-UHFFFAOYSA-N
XLogP3.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 53.12
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-(4-methylpentan-2-yl)acetamide
CID 43372505
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 16768117
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide
CID 65042316
2-[4-(aminomethyl)-1,3-thiazol-2-yl]-N-propan-2-ylacetamide
CID 171049245
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylcyclohexyl)acetamide
CID 43320110
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-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2R)-heptan-2-yl]acetamide
CID 36617877
N-(1-aminohexan-2-yl)-2-(2-benzyl-1,3-thiazol-4-yl)acetamide
CID 119666140
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclohexylacetamide
CID 16768363
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-iodophenyl)acetamide
CID 43319978

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide (CID 62199892) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide is CCCCC(C)NC(=O)Cc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide?
The InChIKey is FIFYWTCMQGGDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2OS/c1-3-4-5-9(2)14-11(16)6-12-15-10(7-13)8-17-12/h8-9H,3-7H2,1-2H3,(H,14,16).
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide has a molecular weight of 274.82 g/mol, XLogP of 3.12, 7 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-hexan-2-ylacetamide is sourced from PubChem (CID 62199892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).