6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide

C26H25N5O3S2 — CID 87508351

IUPAC6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
SMILESCc1sc(NC(=O)c2ccc(N3CCNCC3S(=O)(=O)c3ccccc3)nc2)nc1-c1ccccc1
InChIInChI=1S/C26H25N5O3S2/c1-18-24(19-8-4-2-5-9-19)29-26(35-18)30-25(32)20-12-13-22(28-16-20)31-15-14-27-17-23(31)36(33,34)21-10-6-3-7-11-21/h2-13,16,23,27H,14-15,17H2,1H3,(H,29,30,32)
InChIKeyOZQAWCLWGNIGJF-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.98
Rot. Bonds6

About 6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide

6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide (PubChem CID 87508351) has the molecular formula C26H25N5O3S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
PubChem CID87508351
Molecular FormulaC26H25N5O3S2
Molecular Weight519.65 g/mol
Exact Mass519.14
IUPAC Name6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
SMILESCc1sc(NC(=O)c2ccc(N3CCNCC3S(=O)(=O)c3ccccc3)nc2)nc1-c1ccccc1
InChIInChI=1S/C26H25N5O3S2/c1-18-24(19-8-4-2-5-9-19)29-26(35-18)30-25(32)20-12-13-22(28-16-20)31-15-14-27-17-23(31)36(33,34)21-10-6-3-7-11-21/h2-13,16,23,27H,14-15,17H2,1H3,(H,29,30,32)
InChIKeyOZQAWCLWGNIGJF-UHFFFAOYSA-N
XLogP3.98
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide (CID 87508351) is 6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide is Cc1sc(NC(=O)c2ccc(N3CCNCC3S(=O)(=O)c3ccccc3)nc2)nc1-c1ccccc1.
What is the InChIKey of 6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is OZQAWCLWGNIGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S2/c1-18-24(19-8-4-2-5-9-19)29-26(35-18)30-25(32)20-12-13-22(28-16-20)31-15-14-27-17-23(31)36(33,34)21-10-6-3-7-11-21/h2-13,16,23,27H,14-15,17H2,1H3,(H,29,30,32).
What are the key properties of 6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide?
6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(benzenesulfonyl)piperazin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 87508351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).