N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide

C28H38N4O3S2 — CID 18533788

About N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide

N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide (PubChem CID 18533788) has the molecular formula C28H38N4O3S2 and a molecular weight of 542.77 g/mol. Its IUPAC name is N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide
• PubChem CID: 18533788
• Molecular Formula: C28H38N4O3S2
• Molecular Weight: 542.77 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide
• SMILES: COc1ccc(N(CC(C)C)S(=O)(=O)c2sc(C)nc2C)cc1CNC1CCCNC1c1ccccc1
• InChI: InChI=1S/C28H38N4O3S2/c1-19(2)18-32(37(33,34)28-20(3)31-21(4)36-28)24-13-14-26(35-5)23(16-24)17-30-25-12-9-15-29-27(25)22-10-7-6-8-11-22/h6-8,10-11,13-14,16,19,25,27,29-30H,9,12,15,17-18H2,1-5H3
• InChIKey: HLKDJHNFCHUTOA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.77
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide?

The IUPAC name of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide (CID 18533788) is N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide.

What is the SMILES notation for N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide?

The canonical SMILES for N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide is COc1ccc(N(CC(C)C)S(=O)(=O)c2sc(C)nc2C)cc1CNC1CCCNC1c1ccccc1.

What is the InChIKey of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide?

The InChIKey is HLKDJHNFCHUTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3S2/c1-19(2)18-32(37(33,34)28-20(3)31-21(4)36-28)24-13-14-26(35-5)23(16-24)17-30-25-12-9-15-29-27(25)22-10-7-6-8-11-22/h6-8,10-11,13-14,16,19,25,27,29-30H,9,12,15,17-18H2,1-5H3.

What are the key properties of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide?

N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide has a molecular weight of 542.77 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 18533788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).