1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide

C23H23N3O5S4 — CID 16828579

IUPAC1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(s3)CSc3ccccc3-4)CC2)c1
InChIInChI=1S/C23H23N3O5S4/c1-34(28,29)16-5-4-6-17(13-16)35(30,31)26-11-9-15(10-12-26)22(27)25-23-24-21-18-7-2-3-8-19(18)32-14-20(21)33-23/h2-8,13,15H,9-12,14H2,1H3,(H,24,25,27)
InChIKeyBKIOBSRKGFHZGQ-UHFFFAOYSA-N
MW549.72 g/mol
LogP3.86
Rot. Bonds5

About 1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide

1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 16828579) has the molecular formula C23H23N3O5S4 and a molecular weight of 549.72 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide
PubChem CID16828579
Molecular FormulaC23H23N3O5S4
Molecular Weight549.72 g/mol
Exact Mass549.05
IUPAC Name1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(s3)CSc3ccccc3-4)CC2)c1
InChIInChI=1S/C23H23N3O5S4/c1-34(28,29)16-5-4-6-17(13-16)35(30,31)26-11-9-15(10-12-26)22(27)25-23-24-21-18-7-2-3-8-19(18)32-14-20(21)33-23/h2-8,13,15H,9-12,14H2,1H3,(H,24,25,27)
InChIKeyBKIOBSRKGFHZGQ-UHFFFAOYSA-N
XLogP3.86
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16828552
1-(4-methoxyphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-3-carboxamide
CID 16829204
1-(4-fluorophenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-3-carboxamide
CID 16828973
4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 3602415
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828556
N-(2-chlorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935229
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
1-(benzenesulfonyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 6498125
1-(3-methylsulfonylphenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16828570
N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935227
methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16934561

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide (CID 16828579) is 1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide is CS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(s3)CSc3ccccc3-4)CC2)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is BKIOBSRKGFHZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S4/c1-34(28,29)16-5-4-6-17(13-16)35(30,31)26-11-9-15(10-12-26)22(27)25-23-24-21-18-7-2-3-8-19(18)32-14-20(21)33-23/h2-8,13,15H,9-12,14H2,1H3,(H,24,25,27).
What are the key properties of 1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide?
1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 16828579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).