(5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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

C36H49FN6O4S — CID 25206156

About (5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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

(5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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 25206156) has the molecular formula C36H49FN6O4S and a molecular weight of 680.89 g/mol. Its IUPAC name is (5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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: (5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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: 25206156
• Molecular Formula: C36H49FN6O4S
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.35
• IUPAC Name: (5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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: COCCN1C(=O)[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCN(C(C)(C)C)CC1
• InChI: InChI=1S/C36H49FN6O4S/c1-36(2,3)41-20-18-40(19-21-41)32-27(9-7-10-28(32)37)34-43(22-23-47-4)33(45)30(48-34)24-31(44)39-15-13-26(14-16-39)42-17-12-25-8-5-6-11-29(25)38-35(42)46/h5-11,26,30,34H,12-24H2,1-4H3,(H,38,46)/t30-,34?/m1/s1
• InChIKey: NADZPAPRXVDEHH-AMLLJQFGSA-N
• XLogP: 4.81
• TPSA: 88.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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 (5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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 25206156) is (5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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 (5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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 (5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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 COCCN1C(=O)[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCN(C(C)(C)C)CC1.

What is the InChIKey of (5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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 NADZPAPRXVDEHH-AMLLJQFGSA-N. The full InChI is InChI=1S/C36H49FN6O4S/c1-36(2,3)41-20-18-40(19-21-41)32-27(9-7-10-28(32)37)34-43(22-23-47-4)33(45)30(48-34)24-31(44)39-15-13-26(14-16-39)42-17-12-25-8-5-6-11-29(25)38-35(42)46/h5-11,26,30,34H,12-24H2,1-4H3,(H,38,46)/t30-,34?/m1/s1.

What are the key properties of (5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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?

(5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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 680.89 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-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 25206156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).