N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide

C12H17ClN2OS — CID 114304180

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCC1CCC(CCl)(NC(=O)c2cscn2)CC1
InChIInChI=1S/C12H17ClN2OS/c1-9-2-4-12(7-13,5-3-9)15-11(16)10-6-17-8-14-10/h6,8-9H,2-5,7H2,1H3,(H,15,16)
InChIKeyCSDJMRCATQHCFT-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.06
Rot. Bonds3

About N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide

N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 114304180) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID114304180
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCC1CCC(CCl)(NC(=O)c2cscn2)CC1
InChIInChI=1S/C12H17ClN2OS/c1-9-2-4-12(7-13,5-3-9)15-11(16)10-6-17-8-14-10/h6,8-9H,2-5,7H2,1H3,(H,15,16)
InChIKeyCSDJMRCATQHCFT-UHFFFAOYSA-N
XLogP3.06
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.06
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

N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1,3-thiazole-4-carboxamide
CID 63022352
N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoropyridine-2-carboxamide
CID 104643153
N-[1-(chloromethyl)-4-methylcyclohexyl]thiadiazole-5-carboxamide
CID 114304344
2-[1-(1,3-thiazole-4-carbonylamino)cyclopentyl]acetic acid
CID 64671214
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide
CID 114304211
2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-hydroxybenzamide
CID 106503135
N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide
CID 113273214
N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide
CID 114304186
5-amino-N-[1-(hydroxymethyl)-4-methylcyclohexyl]pyridine-2-carboxamide
CID 81316686
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
CID 114304359
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-cyclopentylacetamide
CID 114304300
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide
CID 114304169

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide (CID 114304180) is N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide is CC1CCC(CCl)(NC(=O)c2cscn2)CC1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CSDJMRCATQHCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-9-2-4-12(7-13,5-3-9)15-11(16)10-6-17-8-14-10/h6,8-9H,2-5,7H2,1H3,(H,15,16).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 272.80 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 114304180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).