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

C27H36N4O3S2 — CID 57202092

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

N,2,4-trimethyl-N-[3-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide (PubChem CID 57202092) has the molecular formula C27H36N4O3S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is N,2,4-trimethyl-N-[3-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide.

Molecular Properties

• Compound Name: N,2,4-trimethyl-N-[3-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide
• PubChem CID: 57202092
• Molecular Formula: C27H36N4O3S2
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.22
• IUPAC Name: N,2,4-trimethyl-N-[3-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide
• SMILES: Cc1nc(C)c(S(=O)(=O)N(C)c2ccc(OC(C)C)c(CNC3CCCN[C@H]3c3ccccc3)c2)s1
• InChI: InChI=1S/C27H36N4O3S2/c1-18(2)34-25-14-13-23(31(5)36(32,33)27-19(3)30-20(4)35-27)16-22(25)17-29-24-12-9-15-28-26(24)21-10-7-6-8-11-21/h6-8,10-11,13-14,16,18,24,26,28-29H,9,12,15,17H2,1-5H3/t24?,26-/m0/s1
• InChIKey: KXCUGLQCBUEEQE-JKGBFCRXSA-N
• XLogP: 4.96
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N,2,4-trimethyl-N-[3-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide (CID 57202092) is N,2,4-trimethyl-N-[3-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide.

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

The canonical SMILES for N,2,4-trimethyl-N-[3-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide is Cc1nc(C)c(S(=O)(=O)N(C)c2ccc(OC(C)C)c(CNC3CCCN[C@H]3c3ccccc3)c2)s1.

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

The InChIKey is KXCUGLQCBUEEQE-JKGBFCRXSA-N. The full InChI is InChI=1S/C27H36N4O3S2/c1-18(2)34-25-14-13-23(31(5)36(32,33)27-19(3)30-20(4)35-27)16-22(25)17-29-24-12-9-15-28-26(24)21-10-7-6-8-11-21/h6-8,10-11,13-14,16,18,24,26,28-29H,9,12,15,17H2,1-5H3/t24?,26-/m0/s1.

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

N,2,4-trimethyl-N-[3-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide has a molecular weight of 528.74 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,2,4-trimethyl-N-[3-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 57202092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).