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

C22H23ClN4O3S3 — CID 133235764

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H23ClN4O3S3/c23-19-10-8-17(9-11-19)15-33(29,30)27-12-4-7-18(13-27)20(28)24-21-25-26-22(32-21)31-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,24,25,28)
InChIKeyZWVPPLCCWURPSV-UHFFFAOYSA-N
MW523.11 g/mol
LogP4.66
Rot. Bonds8

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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 133235764) has the molecular formula C22H23ClN4O3S3 and a molecular weight of 523.11 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID133235764
Molecular FormulaC22H23ClN4O3S3
Molecular Weight523.11 g/mol
Exact Mass522.06
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H23ClN4O3S3/c23-19-10-8-17(9-11-19)15-33(29,30)27-12-4-7-18(13-27)20(28)24-21-25-26-22(32-21)31-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,24,25,28)
InChIKeyZWVPPLCCWURPSV-UHFFFAOYSA-N
XLogP4.66
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.11
LogP ≤ 54.66
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-[(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-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55527605
1-[(3-chlorophenyl)methylsulfonyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133160709
methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133178587
methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100600185
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 133160665
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100685419
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
4-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 4882531
(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

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide (CID 133235764) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide is O=C(Nc1nnc(SCc2ccccc2)s1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is ZWVPPLCCWURPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S3/c23-19-10-8-17(9-11-19)15-33(29,30)27-12-4-7-18(13-27)20(28)24-21-25-26-22(32-21)31-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,24,25,28).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 523.11 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 133235764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).