3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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

C37H52N6O3S — CID 59554908

About 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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

3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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 59554908) has the molecular formula C37H52N6O3S and a molecular weight of 660.93 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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: 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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: 59554908
• Molecular Formula: C37H52N6O3S
• Molecular Weight: 660.93 g/mol
• Exact Mass: 660.38
• IUPAC Name: 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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: CCN1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
• InChI: InChI=1S/C37H52N6O3S/c1-5-39-22-24-40(25-23-39)31-13-9-7-11-29(31)35-43(21-17-37(2,3)4)34(45)32(47-35)26-33(44)41-18-15-28(16-19-41)42-20-14-27-10-6-8-12-30(27)38-36(42)46/h6-13,28,32,35H,5,14-26H2,1-4H3,(H,38,46)
• InChIKey: IHDCQNCGDOYFEA-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.93
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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 59554908) is 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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 CCN1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.

What is the InChIKey of 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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 IHDCQNCGDOYFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N6O3S/c1-5-39-22-24-40(25-23-39)31-13-9-7-11-29(31)35-43(21-17-37(2,3)4)34(45)32(47-35)26-33(44)41-18-15-28(16-19-41)42-20-14-27-10-6-8-12-30(27)38-36(42)46/h6-13,28,32,35H,5,14-26H2,1-4H3,(H,38,46).

What are the key properties of 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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?

3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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 660.93 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-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 59554908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).