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

C13H21ClN2OS — CID 65042316

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide
SMILESCCC(CC)(CC)NC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C13H21ClN2OS/c1-4-13(5-2,6-3)16-11(17)7-12-15-10(8-14)9-18-12/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyHXLCUCQOGSRFAP-UHFFFAOYSA-N
MW288.84 g/mol
LogP3.51
Rot. Bonds7

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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide (PubChem CID 65042316) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide
PubChem CID65042316
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide
SMILESCCC(CC)(CC)NC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C13H21ClN2OS/c1-4-13(5-2,6-3)16-11(17)7-12-15-10(8-14)9-18-12/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyHXLCUCQOGSRFAP-UHFFFAOYSA-N
XLogP3.51
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 53.51
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-methylacetamide
CID 16768117
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 43320104
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropylacetamide
CID 16767849
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclohexylacetamide
CID 16768363
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide
CID 62199892
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-(4-chlorophenyl)acetamide
CID 43244296
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 43320091
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylcyclohexyl)acetamide
CID 43320110
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-iodophenyl)acetamide
CID 43319978
2-(4-ethyl-1,3-thiazol-2-yl)-N-methylacetamide
CID 131039339
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-methyl-2-pyridinyl)methyl]acetamide
CID 63308967

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide (CID 65042316) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide is CCC(CC)(CC)NC(=O)Cc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide?
The InChIKey is HXLCUCQOGSRFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2OS/c1-4-13(5-2,6-3)16-11(17)7-12-15-10(8-14)9-18-12/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide has a molecular weight of 288.84 g/mol, XLogP of 3.51, 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-(3-ethylpentan-3-yl)acetamide is sourced from PubChem (CID 65042316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).