2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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

C36H52N6O3S — CID 59554919

About 2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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

2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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 59554919) has the molecular formula C36H52N6O3S and a molecular weight of 648.92 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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: 2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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: 59554919
• Molecular Formula: C36H52N6O3S
• Molecular Weight: 648.92 g/mol
• Exact Mass: 648.38
• IUPAC Name: 2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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: CN(C)CCN(C)c1ccccc1C1SC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N1CCC(C)(C)C
• InChI: InChI=1S/C36H52N6O3S/c1-36(2,3)18-22-42-33(44)31(46-34(42)28-12-8-10-14-30(28)39(6)24-23-38(4)5)25-32(43)40-19-16-27(17-20-40)41-21-15-26-11-7-9-13-29(26)37-35(41)45/h7-14,27,31,34H,15-25H2,1-6H3,(H,37,45)
• InChIKey: KBGSBWTXFWWJNX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.92
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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 2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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 59554919) is 2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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 2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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 2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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 CN(C)CCN(C)c1ccccc1C1SC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N1CCC(C)(C)C.

What is the InChIKey of 2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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 KBGSBWTXFWWJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N6O3S/c1-36(2,3)18-22-42-33(44)31(46-34(42)28-12-8-10-14-30(28)39(6)24-23-38(4)5)25-32(43)40-19-16-27(17-20-40)41-21-15-26-11-7-9-13-29(26)37-35(41)45/h7-14,27,31,34H,15-25H2,1-6H3,(H,37,45).

What are the key properties of 2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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?

2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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 648.92 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-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 59554919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).