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

C12H15ClN4OS — CID 114131593

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide
SMILESCc1cnn(CCNC(=O)Cc2nc(CCl)cs2)c1
InChIInChI=1S/C12H15ClN4OS/c1-9-6-15-17(7-9)3-2-14-11(18)4-12-16-10(5-13)8-19-12/h6-8H,2-5H2,1H3,(H,14,18)
InChIKeyWTCDWLJKMYIFEE-UHFFFAOYSA-N
MW298.80 g/mol
LogP1.75
Rot. Bonds6

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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide (PubChem CID 114131593) has the molecular formula C12H15ClN4OS and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide
PubChem CID114131593
Molecular FormulaC12H15ClN4OS
Molecular Weight298.80 g/mol
Exact Mass298.07
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide
SMILESCc1cnn(CCNC(=O)Cc2nc(CCl)cs2)c1
InChIInChI=1S/C12H15ClN4OS/c1-9-6-15-17(7-9)3-2-14-11(18)4-12-16-10(5-13)8-19-12/h6-8H,2-5H2,1H3,(H,14,18)
InChIKeyWTCDWLJKMYIFEE-UHFFFAOYSA-N
XLogP1.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-thiomorpholin-4-ylethyl)acetamide
CID 106326607
2-(aminomethyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 114130714
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
CID 106106049
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 43320104
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80688622
2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 86968215
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 16768117
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
CID 114184685
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 63294452
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-[(4-methylmorpholin-2-yl)methyl]acetamide
CID 79071061
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-[2-(4-methylpyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide (CID 114131593) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide is Cc1cnn(CCNC(=O)Cc2nc(CCl)cs2)c1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide?
The InChIKey is WTCDWLJKMYIFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4OS/c1-9-6-15-17(7-9)3-2-14-11(18)4-12-16-10(5-13)8-19-12/h6-8H,2-5H2,1H3,(H,14,18).
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide has a molecular weight of 298.80 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 114131593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).