1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C18H24N4O3S4 — CID 100678936

IUPAC1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(SC(C)C)s3)CC2)cc1
InChIInChI=1S/C18H24N4O3S4/c1-12(2)27-18-21-20-17(28-18)19-16(23)13-8-10-22(11-9-13)29(24,25)15-6-4-14(26-3)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H,19,20,23)
InChIKeyWDTNUTZOMYJNMH-UHFFFAOYSA-N
MW472.68 g/mol
LogP3.80
Rot. Bonds7

About 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 100678936) has the molecular formula C18H24N4O3S4 and a molecular weight of 472.68 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID100678936
Molecular FormulaC18H24N4O3S4
Molecular Weight472.68 g/mol
Exact Mass472.07
IUPAC Name1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(SC(C)C)s3)CC2)cc1
InChIInChI=1S/C18H24N4O3S4/c1-12(2)27-18-21-20-17(28-18)19-16(23)13-8-10-22(11-9-13)29(24,25)15-6-4-14(26-3)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H,19,20,23)
InChIKeyWDTNUTZOMYJNMH-UHFFFAOYSA-N
XLogP3.80
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100710873
1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100654438
(3S)-1-(4-chlorophenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 100677845
1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133167934
1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide
CID 16828394
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285254
N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 9180026
1-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 26068233
N-(4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935217
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 7718644
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828426
1-(4-fluorophenyl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 110246578

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 100678936) is 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(SC(C)C)s3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is WDTNUTZOMYJNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S4/c1-12(2)27-18-21-20-17(28-18)19-16(23)13-8-10-22(11-9-13)29(24,25)15-6-4-14(26-3)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H,19,20,23).
What are the key properties of 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 472.68 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 100678936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).