1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

C18H23ClN4O3S3 — CID 133160709

IUPAC1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESCC(C)Sc1nnc(NC(=O)C2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1
InChIInChI=1S/C18H23ClN4O3S3/c1-12(2)27-18-22-21-17(28-18)20-16(24)14-6-4-8-23(10-14)29(25,26)11-13-5-3-7-15(19)9-13/h3,5,7,9,12,14H,4,6,8,10-11H2,1-2H3,(H,20,21,24)
InChIKeyCMMFWWICDSIWDQ-UHFFFAOYSA-N
MW475.06 g/mol
LogP3.87
Rot. Bonds7

About 1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (PubChem CID 133160709) has the molecular formula C18H23ClN4O3S3 and a molecular weight of 475.06 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
PubChem CID133160709
Molecular FormulaC18H23ClN4O3S3
Molecular Weight475.06 g/mol
Exact Mass474.06
IUPAC Name1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESCC(C)Sc1nnc(NC(=O)C2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1
InChIInChI=1S/C18H23ClN4O3S3/c1-12(2)27-18-22-21-17(28-18)20-16(24)14-6-4-8-23(10-14)29(25,26)11-13-5-3-7-15(19)9-13/h3,5,7,9,12,14H,4,6,8,10-11H2,1-2H3,(H,20,21,24)
InChIKeyCMMFWWICDSIWDQ-UHFFFAOYSA-N
XLogP3.87
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.06
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3-chlorophenyl)methylsulfonyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 133178482
(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
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 133251895
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133235764
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 92641829
1-[(3-chlorophenyl)methylsulfonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 50808955
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 92641729
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92641688

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (CID 133160709) is 1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is CC(C)Sc1nnc(NC(=O)C2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1.
What is the InChIKey of 1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is CMMFWWICDSIWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3S3/c1-12(2)27-18-22-21-17(28-18)20-16(24)14-6-4-8-23(10-14)29(25,26)11-13-5-3-7-15(19)9-13/h3,5,7,9,12,14H,4,6,8,10-11H2,1-2H3,(H,20,21,24).
What are the key properties of 1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 475.06 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 133160709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).