1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid

C13H19N3O3S — CID 62031918

IUPAC1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCCc1nnsc1C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H19N3O3S/c1-3-9-10(20-16-15-9)11(17)14-13(12(18)19)6-4-8(2)5-7-13/h8H,3-7H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyJQLMYWHQACGCNB-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.86
Rot. Bonds4

About 1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 62031918) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID62031918
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCCc1nnsc1C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H19N3O3S/c1-3-9-10(20-16-15-9)11(17)14-13(12(18)19)6-4-8(2)5-7-13/h8H,3-7H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyJQLMYWHQACGCNB-UHFFFAOYSA-N
XLogP1.86
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 62031918) is 1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid is CCc1nnsc1C(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is JQLMYWHQACGCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-9-10(20-16-15-9)11(17)14-13(12(18)19)6-4-8(2)5-7-13/h8H,3-7H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylthiadiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 62031918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).