4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide

C22H25N5O4S2 — CID 27376841

IUPAC4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(c4ccccn4)CC3)cs2)cc1
InChIInChI=1S/C22H25N5O4S2/c1-31-18-6-8-19(9-7-18)33(29,30)25-22-24-17(16-32-22)5-10-21(28)27-14-12-26(13-15-27)20-4-2-3-11-23-20/h2-4,6-9,11,16H,5,10,12-15H2,1H3,(H,24,25)
InChIKeyOOUVHVSVOZGVEI-UHFFFAOYSA-N
MW487.61 g/mol
LogP2.63
Rot. Bonds8

About 4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide

4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 27376841) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID27376841
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(c4ccccn4)CC3)cs2)cc1
InChIInChI=1S/C22H25N5O4S2/c1-31-18-6-8-19(9-7-18)33(29,30)25-22-24-17(16-32-22)5-10-21(28)27-14-12-26(13-15-27)20-4-2-3-11-23-20/h2-4,6-9,11,16H,5,10,12-15H2,1H3,(H,24,25)
InChIKeyOOUVHVSVOZGVEI-UHFFFAOYSA-N
XLogP2.63
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 27376841) is 4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(c4ccccn4)CC3)cs2)cc1.
What is the InChIKey of 4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is OOUVHVSVOZGVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-31-18-6-8-19(9-7-18)33(29,30)25-22-24-17(16-32-22)5-10-21(28)27-14-12-26(13-15-27)20-4-2-3-11-23-20/h2-4,6-9,11,16H,5,10,12-15H2,1H3,(H,24,25).
What are the key properties of 4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide?
4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 487.61 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 27376841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).