1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C21H23N3O3S3 — CID 16829270

IUPAC1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCSc1cccc2sc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)nc12
InChIInChI=1S/C21H23N3O3S3/c1-14-8-10-16(11-9-14)30(26,27)24-12-4-5-15(13-24)20(25)23-21-22-19-17(28-2)6-3-7-18(19)29-21/h3,6-11,15H,4-5,12-13H2,1-2H3,(H,22,23,25)
InChIKeyHKUBVNSAYHMDOD-UHFFFAOYSA-N
MW461.63 g/mol
LogP4.37
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 16829270) has the molecular formula C21H23N3O3S3 and a molecular weight of 461.63 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID16829270
Molecular FormulaC21H23N3O3S3
Molecular Weight461.63 g/mol
Exact Mass461.09
IUPAC Name1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCSc1cccc2sc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)nc12
InChIInChI=1S/C21H23N3O3S3/c1-14-8-10-16(11-9-14)30(26,27)24-12-4-5-15(13-24)20(25)23-21-22-19-17(28-2)6-3-7-18(19)29-21/h3,6-11,15H,4-5,12-13H2,1-2H3,(H,22,23,25)
InChIKeyHKUBVNSAYHMDOD-UHFFFAOYSA-N
XLogP4.37
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829090
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829245
1-(4-methylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-3-carboxamide
CID 16829186
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829102
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827403
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16828858
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16828886
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829241
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829217
(3R)-N-(3-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078458

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 16829270) is 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is CSc1cccc2sc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)nc12.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is HKUBVNSAYHMDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S3/c1-14-8-10-16(11-9-14)30(26,27)24-12-4-5-15(13-24)20(25)23-21-22-19-17(28-2)6-3-7-18(19)29-21/h3,6-11,15H,4-5,12-13H2,1-2H3,(H,22,23,25).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 461.63 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 16829270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).