4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide

C23H28N4O4S2 — CID 122180078

IUPAC4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccn3)c3nccs3)CC2)cc1
InChIInChI=1S/C23H28N4O4S2/c24-33(29,30)20-7-5-19(6-8-20)31-16-3-13-27-14-9-18(10-15-27)23(28,22-26-12-17-32-22)21-4-1-2-11-25-21/h1-2,4-8,11-12,17-18,28H,3,9-10,13-16H2,(H2,24,29,30)
InChIKeyPHEZBZSOCLLNEW-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.60
Rot. Bonds9

About 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide

4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide (PubChem CID 122180078) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide
PubChem CID122180078
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccn3)c3nccs3)CC2)cc1
InChIInChI=1S/C23H28N4O4S2/c24-33(29,30)20-7-5-19(6-8-20)31-16-3-13-27-14-9-18(10-15-27)23(28,22-26-12-17-32-22)21-4-1-2-11-25-21/h1-2,4-8,11-12,17-18,28H,3,9-10,13-16H2,(H2,24,29,30)
InChIKeyPHEZBZSOCLLNEW-UHFFFAOYSA-N
XLogP2.60
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-{4-[(S)-Cyclopentyl(Hydroxy)pyridin-2-Ylmethyl]piperidin-1-Yl}propoxy)benzenesulfonamide
CID 73010398
4-(3-(4-(Cyclopentyl(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzenesulfonamide
CID 71777749
4-[3-[4-[(3-Fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide
CID 71777750
4-[3-[4-[(3-Fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide
CID 73297277
4-[3-[4-[Hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile
CID 122180077
4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide
CID 117072064
4-[3-[4-[(R)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide
CID 73297283
4-[[5-(1-Benzylpiperidin-4-yl)oxy-4-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]-1,3-thiazole
CID 162251095
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641015
4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide
CID 168317744
4-butoxy-N-(2-(2-(pyridin-3-yl)thiazol-4-yl)ethyl)benzenesulfonamide
CID 18554598
4-phenoxy-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 23603453

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide?
The IUPAC name of 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide (CID 122180078) is 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide?
The canonical SMILES for 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide is NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccn3)c3nccs3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide?
The InChIKey is PHEZBZSOCLLNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c24-33(29,30)20-7-5-19(6-8-20)31-16-3-13-27-14-9-18(10-15-27)23(28,22-26-12-17-32-22)21-4-1-2-11-25-21/h1-2,4-8,11-12,17-18,28H,3,9-10,13-16H2,(H2,24,29,30).
What are the key properties of 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide?
4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide has a molecular weight of 488.64 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide is sourced from PubChem (CID 122180078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).