N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C21H23N3O4S2 — CID 16829090

IUPACN-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1cccc2sc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)nc12
InChIInChI=1S/C21H23N3O4S2/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)
InChIKeyFFLKHUFXCGIVCP-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.65
Rot. Bonds5

About N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16829090) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16829090
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1cccc2sc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)nc12
InChIInChI=1S/C21H23N3O4S2/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)
InChIKeyFFLKHUFXCGIVCP-UHFFFAOYSA-N
XLogP3.65
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16829270
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829248
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829245
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829102
N-(4-methoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43952131
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-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861769
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829241
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 31892479
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829217
1-(3,4-difluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 31892415
N'-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043711

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 16829090) is N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1cccc2sc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)nc12.
What is the InChIKey of N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is FFLKHUFXCGIVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/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 N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16829090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).