1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide

C25H23N3O3S2 — CID 16828948

IUPAC1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H23N3O3S2/c29-24(19-9-7-15-28(17-19)33(30,31)21-11-2-1-3-12-21)26-20-10-6-8-18(16-20)25-27-22-13-4-5-14-23(22)32-25/h1-6,8,10-14,16,19H,7,9,15,17H2,(H,26,29)
InChIKeyCMDLKXPPCXPGDU-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.00
Rot. Bonds5

About 1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide

1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide (PubChem CID 16828948) has the molecular formula C25H23N3O3S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
PubChem CID16828948
Molecular FormulaC25H23N3O3S2
Molecular Weight477.61 g/mol
Exact Mass477.12
IUPAC Name1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H23N3O3S2/c29-24(19-9-7-15-28(17-19)33(30,31)21-11-2-1-3-12-21)26-20-10-6-8-18(16-20)25-27-22-13-4-5-14-23(22)32-25/h1-6,8,10-14,16,19H,7,9,15,17H2,(H,26,29)
InChIKeyCMDLKXPPCXPGDU-UHFFFAOYSA-N
XLogP5.00
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16828872
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
(3S)-N-(3-acetamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 38764457
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829484
2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole
CID 2130217
N-(3-benzamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 55796655
1-(benzenesulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16828884
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 46951731
1-(4-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16861454
(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide
CID 100660090
(3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 38802258
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide (CID 16828948) is 1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is CMDLKXPPCXPGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S2/c29-24(19-9-7-15-28(17-19)33(30,31)21-11-2-1-3-12-21)26-20-10-6-8-18(16-20)25-27-22-13-4-5-14-23(22)32-25/h1-6,8,10-14,16,19H,7,9,15,17H2,(H,26,29).
What are the key properties of 1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 16828948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).