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

C25H29F3N4O3S2 — CID 57095286

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

N,4,5-trimethyl-N-[3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-1,3-thiazole-2-sulfonamide (PubChem CID 57095286) has the molecular formula C25H29F3N4O3S2 and a molecular weight of 554.66 g/mol. Its IUPAC name is N,4,5-trimethyl-N-[3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-1,3-thiazole-2-sulfonamide.

Molecular Properties

• Compound Name: N,4,5-trimethyl-N-[3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-1,3-thiazole-2-sulfonamide
• PubChem CID: 57095286
• Molecular Formula: C25H29F3N4O3S2
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.16
• IUPAC Name: N,4,5-trimethyl-N-[3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-1,3-thiazole-2-sulfonamide
• SMILES: Cc1nc(S(=O)(=O)N(C)c2ccc(OC(F)(F)F)c(CN[C@H]3CCCN[C@H]3c3ccccc3)c2)sc1C
• InChI: InChI=1S/C25H29F3N4O3S2/c1-16-17(2)36-24(31-16)37(33,34)32(3)20-11-12-22(35-25(26,27)28)19(14-20)15-30-21-10-7-13-29-23(21)18-8-5-4-6-9-18/h4-6,8-9,11-12,14,21,23,29-30H,7,10,13,15H2,1-3H3/t21-,23-/m0/s1
• InChIKey: FNYBJRDPAREZDB-GMAHTHKFSA-N
• XLogP: 5.07
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N,4,5-trimethyl-N-[3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-1,3-thiazole-2-sulfonamide (CID 57095286) is N,4,5-trimethyl-N-[3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-1,3-thiazole-2-sulfonamide.

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

The canonical SMILES for N,4,5-trimethyl-N-[3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-1,3-thiazole-2-sulfonamide is Cc1nc(S(=O)(=O)N(C)c2ccc(OC(F)(F)F)c(CN[C@H]3CCCN[C@H]3c3ccccc3)c2)sc1C.

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

The InChIKey is FNYBJRDPAREZDB-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H29F3N4O3S2/c1-16-17(2)36-24(31-16)37(33,34)32(3)20-11-12-22(35-25(26,27)28)19(14-20)15-30-21-10-7-13-29-23(21)18-8-5-4-6-9-18/h4-6,8-9,11-12,14,21,23,29-30H,7,10,13,15H2,1-3H3/t21-,23-/m0/s1.

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

N,4,5-trimethyl-N-[3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-1,3-thiazole-2-sulfonamide has a molecular weight of 554.66 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,4,5-trimethyl-N-[3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-1,3-thiazole-2-sulfonamide is sourced from PubChem (CID 57095286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).