ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate

C26H28F3N3O5S2 — CID 121308371

About ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate

ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate (PubChem CID 121308371) has the molecular formula C26H28F3N3O5S2 and a molecular weight of 583.65 g/mol. Its IUPAC name is ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate
• PubChem CID: 121308371
• Molecular Formula: C26H28F3N3O5S2
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.14
• IUPAC Name: ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate
• SMILES: CCOC(=O)c1nc(C(=O)N2CCC(C)CC2)c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c3ccccc23)s1
• InChI: InChI=1S/C26H28F3N3O5S2/c1-4-37-25(34)23-30-21(24(33)32-13-11-15(2)12-14-32)22(38-23)19-9-10-20(18-8-6-5-7-17(18)19)39(35,36)31-16(3)26(27,28)29/h5-10,15-16,31H,4,11-14H2,1-3H3/t16-/m0/s1
• InChIKey: GNSGWOHWYJLDRK-INIZCTEOSA-N
• XLogP: 5.24
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate?

The IUPAC name of ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate (CID 121308371) is ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate.

What is the SMILES notation for ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate?

The canonical SMILES for ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N2CCC(C)CC2)c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c3ccccc23)s1.

What is the InChIKey of ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate?

The InChIKey is GNSGWOHWYJLDRK-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28F3N3O5S2/c1-4-37-25(34)23-30-21(24(33)32-13-11-15(2)12-14-32)22(38-23)19-9-10-20(18-8-6-5-7-17(18)19)39(35,36)31-16(3)26(27,28)29/h5-10,15-16,31H,4,11-14H2,1-3H3/t16-/m0/s1.

What are the key properties of ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate?

ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 583.65 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 121308371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).