N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide

C11H16ClN3OS — CID 114301459

IUPACN-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCC1CCCCC1Cl
InChIInChI=1S/C11H16ClN3OS/c1-7-10(17-15-14-7)11(16)13-6-8-4-2-3-5-9(8)12/h8-9H,2-6H2,1H3,(H,13,16)
InChIKeyHEWFHLXWDITDDJ-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.37
Rot. Bonds3

About N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide

N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 114301459) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide
PubChem CID114301459
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC NameN-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCC1CCCCC1Cl
InChIInChI=1S/C11H16ClN3OS/c1-7-10(17-15-14-7)11(16)13-6-8-4-2-3-5-9(8)12/h8-9H,2-6H2,1H3,(H,13,16)
InChIKeyHEWFHLXWDITDDJ-UHFFFAOYSA-N
XLogP2.37
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide (CID 114301459) is N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)NCC1CCCCC1Cl.
What is the InChIKey of N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is HEWFHLXWDITDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-7-10(17-15-14-7)11(16)13-6-8-4-2-3-5-9(8)12/h8-9H,2-6H2,1H3,(H,13,16).
What are the key properties of N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide?
N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 273.79 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexyl)methyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 114301459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).