(5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C37H42F2N6O3S — CID 25205175

About (5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

(5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 25205175) has the molecular formula C37H42F2N6O3S and a molecular weight of 688.85 g/mol. Its IUPAC name is (5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• PubChem CID: 25205175
• Molecular Formula: C37H42F2N6O3S
• Molecular Weight: 688.85 g/mol
• Exact Mass: 688.30
• IUPAC Name: (5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• SMILES: O=C(C[C@@H]1SC(c2cccc(F)c2N2CCNCC2)N(CCc2ccc(F)cc2)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C37H42F2N6O3S/c38-27-10-8-25(9-11-27)12-20-45-35(47)32(49-36(45)29-5-3-6-30(39)34(29)43-22-16-40-17-23-43)24-33(46)42-18-14-28(15-19-42)44-21-13-26-4-1-2-7-31(26)41-37(44)48/h1-11,28,32,36,40H,12-24H2,(H,41,48)/t32-,36?/m0/s1
• InChIKey: PDASXDBCNRCSKC-URKOMERPSA-N
• XLogP: 5.03
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.85
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 25205175) is (5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is O=C(C[C@@H]1SC(c2cccc(F)c2N2CCNCC2)N(CCc2ccc(F)cc2)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of (5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The InChIKey is PDASXDBCNRCSKC-URKOMERPSA-N. The full InChI is InChI=1S/C37H42F2N6O3S/c38-27-10-8-25(9-11-27)12-20-45-35(47)32(49-36(45)29-5-3-6-30(39)34(29)43-22-16-40-17-23-43)24-33(46)42-18-14-28(15-19-42)44-21-13-26-4-1-2-7-31(26)41-37(44)48/h1-11,28,32,36,40H,12-24H2,(H,41,48)/t32-,36?/m0/s1.

What are the key properties of (5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

(5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 688.85 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 25205175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).