N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide

C13H20ClN3OS — CID 113273214

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NC1(CCl)CCC(C)CC1
InChIInChI=1S/C13H20ClN3OS/c1-3-10-11(19-17-16-10)12(18)15-13(8-14)6-4-9(2)5-7-13/h9H,3-8H2,1-2H3,(H,15,18)
InChIKeyJSPCMVFVCGKZCM-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.02
Rot. Bonds4

About N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide

N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide (PubChem CID 113273214) has the molecular formula C13H20ClN3OS and a molecular weight of 301.84 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide
PubChem CID113273214
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NC1(CCl)CCC(C)CC1
InChIInChI=1S/C13H20ClN3OS/c1-3-10-11(19-17-16-10)12(18)15-13(8-14)6-4-9(2)5-7-13/h9H,3-8H2,1-2H3,(H,15,18)
InChIKeyJSPCMVFVCGKZCM-UHFFFAOYSA-N
XLogP3.02
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-[1-(hydroxymethyl)cyclobutyl]thiadiazole-5-carboxamide
CID 115878220
N-[1-(aminomethyl)cyclopentyl]-4-ethylthiadiazole-5-carboxamide
CID 65210136
N-[1-(chloromethyl)-4-methylcyclohexyl]thiadiazole-5-carboxamide
CID 114304344
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide
CID 115456007
2-[1-[(4-ethylthiadiazole-5-carbonyl)amino]cyclobutyl]acetic acid
CID 79848305
1-[(4-ethylthiadiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81158582
N-(1-cyano-4-ethylcyclohexyl)-4-ethylthiadiazole-5-carboxamide
CID 65205115
N-cyclopentyl-4-ethylthiadiazole-5-carboxamide
CID 51204913
N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide
CID 114304180
4-ethyl-N-(pyrrolidin-2-ylmethyl)thiadiazole-5-carboxamide;hydrochloride
CID 119510567
N-(1-adamantylmethyl)-4-ethylthiadiazole-5-carboxamide
CID 9192834
4-ethyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]thiadiazole-5-carboxamide
CID 77059715

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide (CID 113273214) is N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)NC1(CCl)CCC(C)CC1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide?
The InChIKey is JSPCMVFVCGKZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-3-10-11(19-17-16-10)12(18)15-13(8-14)6-4-9(2)5-7-13/h9H,3-8H2,1-2H3,(H,15,18).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide has a molecular weight of 301.84 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-4-ethylthiadiazole-5-carboxamide is sourced from PubChem (CID 113273214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).