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

C19H25ClN4O3S3 — CID 133251895

IUPAC1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCC(C)CSc1nnc(NC(=O)C2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C19H25ClN4O3S3/c1-13(2)11-28-19-23-22-18(29-19)21-17(25)15-4-3-9-24(10-15)30(26,27)12-14-5-7-16(20)8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,21,22,25)
InChIKeyXMCRCCIQEDXXCT-UHFFFAOYSA-N
MW489.09 g/mol
LogP4.12
Rot. Bonds8

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

1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 133251895) has the molecular formula C19H25ClN4O3S3 and a molecular weight of 489.09 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
PubChem CID133251895
Molecular FormulaC19H25ClN4O3S3
Molecular Weight489.09 g/mol
Exact Mass488.08
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCC(C)CSc1nnc(NC(=O)C2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C19H25ClN4O3S3/c1-13(2)11-28-19-23-22-18(29-19)21-17(25)15-4-3-9-24(10-15)30(26,27)12-14-5-7-16(20)8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,21,22,25)
InChIKeyXMCRCCIQEDXXCT-UHFFFAOYSA-N
XLogP4.12
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.09
LogP ≤ 54.12
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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133235764
(3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 100658756
N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133261979
1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133160709
(2S)-1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 100505999
1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 133187684
methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100600185
1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133189618
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 133210869
(3S)-1-(4-chlorophenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 100677845
methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133178587
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2-propan-2-ylphenyl)piperidine-3-carboxamide
CID 92642013

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 133251895) is 1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is CC(C)CSc1nnc(NC(=O)C2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is XMCRCCIQEDXXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O3S3/c1-13(2)11-28-19-23-22-18(29-19)21-17(25)15-4-3-9-24(10-15)30(26,27)12-14-5-7-16(20)8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,21,22,25).
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 489.09 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 133251895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).