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

C21H22N4O3S3 — CID 100710873

IUPAC1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1
InChIInChI=1S/C21H22N4O3S3/c1-29-17-7-9-18(10-8-17)31(27,28)25-13-11-15(12-14-25)19(26)22-21-24-23-20(30-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,22,24,26)
InChIKeyMSGZMMMIFNWRSZ-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.97
Rot. Bonds6

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

1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 100710873) has the molecular formula C21H22N4O3S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID100710873
Molecular FormulaC21H22N4O3S3
Molecular Weight474.63 g/mol
Exact Mass474.09
IUPAC Name1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1
InChIInChI=1S/C21H22N4O3S3/c1-29-17-7-9-18(10-8-17)31(27,28)25-13-11-15(12-14-25)19(26)22-21-24-23-20(30-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,22,24,26)
InChIKeyMSGZMMMIFNWRSZ-UHFFFAOYSA-N
XLogP3.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 27991642
1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100678936
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
1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100506796
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828426
N-(4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935217
(3S)-1-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 124505189
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16934366
1-(4-chlorophenyl)sulfonyl-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55807336
1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 2541605
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 7718644

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 100710873) is 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is MSGZMMMIFNWRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S3/c1-29-17-7-9-18(10-8-17)31(27,28)25-13-11-15(12-14-25)19(26)22-21-24-23-20(30-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,22,24,26).
What are the key properties of 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 100710873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).