N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide

C33H38FN3O2S — CID 3591486

About N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide

N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3591486) has the molecular formula C33H38FN3O2S and a molecular weight of 559.75 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 3591486
• Molecular Formula: C33H38FN3O2S
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.27
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
• SMILES: CC(C)(C)c1ccc(C(=O)N2C(C(=O)NC3CCN(Cc4ccccc4)CC3)CSC2c2cccc(F)c2)cc1
• InChI: InChI=1S/C33H38FN3O2S/c1-33(2,3)26-14-12-24(13-15-26)31(39)37-29(22-40-32(37)25-10-7-11-27(34)20-25)30(38)35-28-16-18-36(19-17-28)21-23-8-5-4-6-9-23/h4-15,20,28-29,32H,16-19,21-22H2,1-3H3,(H,35,38)
• InChIKey: RXZGHFOGCJYKJC-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide (CID 3591486) is N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide is CC(C)(C)c1ccc(C(=O)N2C(C(=O)NC3CCN(Cc4ccccc4)CC3)CSC2c2cccc(F)c2)cc1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide?

The InChIKey is RXZGHFOGCJYKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O2S/c1-33(2,3)26-14-12-24(13-15-26)31(39)37-29(22-40-32(37)25-10-7-11-27(34)20-25)30(38)35-28-16-18-36(19-17-28)21-23-8-5-4-6-9-23/h4-15,20,28-29,32H,16-19,21-22H2,1-3H3,(H,35,38).

What are the key properties of N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide?

N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 559.75 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3591486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).