2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide

C22H22ClN5O4S2 — CID 3866651

IUPAC2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)NNC(=O)c4ccccn4)cs3)CC2)cc1Cl
InChIInChI=1S/C22H22ClN5O4S2/c1-14-5-6-16(12-17(14)23)34(31,32)28-10-7-15(8-11-28)22-25-19(13-33-22)21(30)27-26-20(29)18-4-2-3-9-24-18/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,26,29)(H,27,30)
InChIKeyCAPHLJJSWJAMGI-UHFFFAOYSA-N
MW520.04 g/mol
LogP3.14
Rot. Bonds5

About 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide

2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide (PubChem CID 3866651) has the molecular formula C22H22ClN5O4S2 and a molecular weight of 520.04 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide
PubChem CID3866651
Molecular FormulaC22H22ClN5O4S2
Molecular Weight520.04 g/mol
Exact Mass519.08
IUPAC Name2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)NNC(=O)c4ccccn4)cs3)CC2)cc1Cl
InChIInChI=1S/C22H22ClN5O4S2/c1-14-5-6-16(12-17(14)23)34(31,32)28-10-7-15(8-11-28)22-25-19(13-33-22)21(30)27-26-20(29)18-4-2-3-9-24-18/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,26,29)(H,27,30)
InChIKeyCAPHLJJSWJAMGI-UHFFFAOYSA-N
XLogP3.14
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.04
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide (CID 3866651) is 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide is Cc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)NNC(=O)c4ccccn4)cs3)CC2)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide?
The InChIKey is CAPHLJJSWJAMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S2/c1-14-5-6-16(12-17(14)23)34(31,32)28-10-7-15(8-11-28)22-25-19(13-33-22)21(30)27-26-20(29)18-4-2-3-9-24-18/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide?
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide has a molecular weight of 520.04 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3866651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).