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

C12H17N3O2S3 — CID 115383599

IUPAC1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
SMILESCSc1nnc(SC2CCC(NC3CC3)(C(=O)O)C2)s1
InChIInChI=1S/C12H17N3O2S3/c1-18-10-14-15-11(20-10)19-8-4-5-12(6-8,9(16)17)13-7-2-3-7/h7-8,13H,2-6H2,1H3,(H,16,17)
InChIKeyWJQWBTVTDDLYOL-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.48
Rot. Bonds6

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

1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid (PubChem CID 115383599) has the molecular formula C12H17N3O2S3 and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
PubChem CID115383599
Molecular FormulaC12H17N3O2S3
Molecular Weight331.49 g/mol
Exact Mass331.05
IUPAC Name1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
SMILESCSc1nnc(SC2CCC(NC3CC3)(C(=O)O)C2)s1
InChIInChI=1S/C12H17N3O2S3/c1-18-10-14-15-11(20-10)19-8-4-5-12(6-8,9(16)17)13-7-2-3-7/h7-8,13H,2-6H2,1H3,(H,16,17)
InChIKeyWJQWBTVTDDLYOL-UHFFFAOYSA-N
XLogP2.48
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 79635859
1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 115383458
1-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxamide
CID 115383582
methyl 1-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylate
CID 115383534
1-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxamide
CID 113298762
1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxamide
CID 79654481
1-(cyclopropylamino)-3-(2-fluorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 79653844
3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
CID 79653433
1-(cyclopropylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylic acid
CID 79654393
1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 79645241
1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 79633892
[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(propylamino)cyclopentyl]methanol
CID 115384282

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid (CID 115383599) is 1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid is CSc1nnc(SC2CCC(NC3CC3)(C(=O)O)C2)s1.
What is the InChIKey of 1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid?
The InChIKey is WJQWBTVTDDLYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S3/c1-18-10-14-15-11(20-10)19-8-4-5-12(6-8,9(16)17)13-7-2-3-7/h7-8,13H,2-6H2,1H3,(H,16,17).
What are the key properties of 1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid?
1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid has a molecular weight of 331.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115383599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).