1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C21H27N3O5S3 — CID 16828552

IUPAC1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCC1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc(S(C)(=O)=O)c4)CC3)sc2C1
InChIInChI=1S/C21H27N3O5S3/c1-14-6-7-18-19(12-14)30-21(22-18)23-20(25)15-8-10-24(11-9-15)32(28,29)17-5-3-4-16(13-17)31(2,26)27/h3-5,13-15H,6-12H2,1-2H3,(H,22,23,25)
InChIKeyRXEKPVSERIXZMR-UHFFFAOYSA-N
MW497.66 g/mol
LogP2.71
Rot. Bonds5

About 1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 16828552) has the molecular formula C21H27N3O5S3 and a molecular weight of 497.66 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
PubChem CID16828552
Molecular FormulaC21H27N3O5S3
Molecular Weight497.66 g/mol
Exact Mass497.11
IUPAC Name1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCC1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc(S(C)(=O)=O)c4)CC3)sc2C1
InChIInChI=1S/C21H27N3O5S3/c1-14-6-7-18-19(12-14)30-21(22-18)23-20(25)15-8-10-24(11-9-15)32(28,29)17-5-3-4-16(13-17)31(2,26)27/h3-5,13-15H,6-12H2,1-2H3,(H,22,23,25)
InChIKeyRXEKPVSERIXZMR-UHFFFAOYSA-N
XLogP2.71
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43063466
N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41397830
1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide
CID 16828579
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828556
1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 110246356
ethyl 4-methyl-2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934537
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828561
N-(2-chlorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935229
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60572157
3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43981130
methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16934561
3-[methyl(propan-2-yl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 46564547

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 16828552) is 1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is CC1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc(S(C)(=O)=O)c4)CC3)sc2C1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is RXEKPVSERIXZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S3/c1-14-6-7-18-19(12-14)30-21(22-18)23-20(25)15-8-10-24(11-9-15)32(28,29)17-5-3-4-16(13-17)31(2,26)27/h3-5,13-15H,6-12H2,1-2H3,(H,22,23,25).
What are the key properties of 1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 16828552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).