1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid

C13H19N3O2S2 — CID 79635859

IUPAC1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
SMILESCc1nnc(SC2CCCC(NC3CC3)(C(=O)O)C2)s1
InChIInChI=1S/C13H19N3O2S2/c1-8-15-16-12(19-8)20-10-3-2-6-13(7-10,11(17)18)14-9-4-5-9/h9-10,14H,2-7H2,1H3,(H,17,18)
InChIKeyZKCJCVSNQJSXAF-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.46
Rot. Bonds5

About 1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid

1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid (PubChem CID 79635859) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
PubChem CID79635859
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
SMILESCc1nnc(SC2CCCC(NC3CC3)(C(=O)O)C2)s1
InChIInChI=1S/C13H19N3O2S2/c1-8-15-16-12(19-8)20-10-3-2-6-13(7-10,11(17)18)14-9-4-5-9/h9-10,14H,2-7H2,1H3,(H,17,18)
InChIKeyZKCJCVSNQJSXAF-UHFFFAOYSA-N
XLogP2.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 115383599
methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
CID 79634028
1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxamide
CID 79654481
1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 79633892
1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 115383458
[1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexyl]methanol
CID 79640287
[1-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexyl]methanol
CID 79640365
1-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxamide
CID 115383582
1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclohexane-1-carboxamide
CID 79635302
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79635775
3-cyclohexylsulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
CID 79653391
2-cyclopropylsulfanyl-5-methyl-1,3,4-thiadiazole
CID 127014892

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid (CID 79635859) is 1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid is Cc1nnc(SC2CCCC(NC3CC3)(C(=O)O)C2)s1.
What is the InChIKey of 1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZKCJCVSNQJSXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-8-15-16-12(19-8)20-10-3-2-6-13(7-10,11(17)18)14-9-4-5-9/h9-10,14H,2-7H2,1H3,(H,17,18).
What are the key properties of 1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid?
1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid has a molecular weight of 313.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79635859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).