1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide

C26H25N3O3S2 — CID 25187406

IUPAC1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)sc2c1
InChIInChI=1S/C26H25N3O3S2/c1-18-7-12-23-24(17-18)33-26(28-23)20-8-10-21(11-9-20)27-25(30)19-13-15-29(16-14-19)34(31,32)22-5-3-2-4-6-22/h2-12,17,19H,13-16H2,1H3,(H,27,30)
InChIKeyCLNVCKFTJPHZLZ-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.31
Rot. Bonds5

About 1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide

1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide (PubChem CID 25187406) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
PubChem CID25187406
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC Name1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)sc2c1
InChIInChI=1S/C26H25N3O3S2/c1-18-7-12-23-24(17-18)33-26(28-23)20-8-10-21(11-9-20)27-25(30)19-13-15-29(16-14-19)34(31,32)22-5-3-2-4-6-22/h2-12,17,19H,13-16H2,1H3,(H,27,30)
InChIKeyCLNVCKFTJPHZLZ-UHFFFAOYSA-N
XLogP5.31
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide (CID 25187406) is 1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)sc2c1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is CLNVCKFTJPHZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-18-7-12-23-24(17-18)33-26(28-23)20-8-10-21(11-9-20)27-25(30)19-13-15-29(16-14-19)34(31,32)22-5-3-2-4-6-22/h2-12,17,19H,13-16H2,1H3,(H,27,30).
What are the key properties of 1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 25187406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).