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

C30H42N4O3S2 — CID 18533768

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

2,4-dimethyl-N-(2-methylpropyl)-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide (PubChem CID 18533768) has the molecular formula C30H42N4O3S2 and a molecular weight of 570.83 g/mol. Its IUPAC name is 2,4-dimethyl-N-(2-methylpropyl)-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide.

Molecular Properties

• Compound Name: 2,4-dimethyl-N-(2-methylpropyl)-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide
• PubChem CID: 18533768
• Molecular Formula: C30H42N4O3S2
• Molecular Weight: 570.83 g/mol
• Exact Mass: 570.27
• IUPAC Name: 2,4-dimethyl-N-(2-methylpropyl)-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide
• SMILES: Cc1nc(C)c(S(=O)(=O)N(CC(C)C)c2ccc(OC(C)C)c(CNC3CCCNC3c3ccccc3)c2)s1
• InChI: InChI=1S/C30H42N4O3S2/c1-20(2)19-34(39(35,36)30-22(5)33-23(6)38-30)26-14-15-28(37-21(3)4)25(17-26)18-32-27-13-10-16-31-29(27)24-11-8-7-9-12-24/h7-9,11-12,14-15,17,20-21,27,29,31-32H,10,13,16,18-19H2,1-6H3
• InChIKey: NPKIOBYABGRQLF-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.83
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,4-dimethyl-N-(2-methylpropyl)-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide (CID 18533768) is 2,4-dimethyl-N-(2-methylpropyl)-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide.

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

The canonical SMILES for 2,4-dimethyl-N-(2-methylpropyl)-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide is Cc1nc(C)c(S(=O)(=O)N(CC(C)C)c2ccc(OC(C)C)c(CNC3CCCNC3c3ccccc3)c2)s1.

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

The InChIKey is NPKIOBYABGRQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3S2/c1-20(2)19-34(39(35,36)30-22(5)33-23(6)38-30)26-14-15-28(37-21(3)4)25(17-26)18-32-27-13-10-16-31-29(27)24-11-8-7-9-12-24/h7-9,11-12,14-15,17,20-21,27,29,31-32H,10,13,16,18-19H2,1-6H3.

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

2,4-dimethyl-N-(2-methylpropyl)-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide has a molecular weight of 570.83 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-N-(2-methylpropyl)-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 18533768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).