(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one

C38H53FN6O3S — CID 59555082

About (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one

(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 59555082) has the molecular formula C38H53FN6O3S and a molecular weight of 692.95 g/mol. Its IUPAC name is (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one
• PubChem CID: 59555082
• Molecular Formula: C38H53FN6O3S
• Molecular Weight: 692.95 g/mol
• Exact Mass: 692.39
• IUPAC Name: (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one
• SMILES: CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC3(CC2)NC(=O)CN3c2ccccc2)SC1c1cccc(F)c1N1CCN(C(C)(C)C)CC1
• InChI: InChI=1S/C38H53FN6O3S/c1-36(2,3)15-20-44-34(48)30(49-35(44)28-13-10-14-29(39)33(28)42-21-23-43(24-22-42)37(4,5)6)25-32(47)41-18-16-38(17-19-41)40-31(46)26-45(38)27-11-8-7-9-12-27/h7-14,30,35H,15-26H2,1-6H3,(H,40,46)/t30-,35?/m0/s1
• InChIKey: IHRPIFSQCVKFBS-KIYCQYGCSA-N
• XLogP: 5.47
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.95
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one (CID 59555082) is (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one is CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC3(CC2)NC(=O)CN3c2ccccc2)SC1c1cccc(F)c1N1CCN(C(C)(C)C)CC1.

What is the InChIKey of (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one?

The InChIKey is IHRPIFSQCVKFBS-KIYCQYGCSA-N. The full InChI is InChI=1S/C38H53FN6O3S/c1-36(2,3)15-20-44-34(48)30(49-35(44)28-13-10-14-29(39)33(28)42-21-23-43(24-22-42)37(4,5)6)25-32(47)41-18-16-38(17-19-41)40-31(46)26-45(38)27-11-8-7-9-12-27/h7-14,30,35H,15-26H2,1-6H3,(H,40,46)/t30-,35?/m0/s1.

What are the key properties of (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one?

(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 692.95 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-(2-oxo-4-phenyl-1,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 59555082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).