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

C35H48N6O3S — CID 59554993

IUPAC3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one
SMILESCC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCNCC1
InChIInChI=1S/C35H48N6O3S/c1-35(2,3)15-21-41-32(43)30(45-33(41)27-9-5-7-11-29(27)38-22-16-36-17-23-38)24-31(42)39-18-13-26(14-19-39)40-20-12-25-8-4-6-10-28(25)37-34(40)44/h4-11,26,30,33,36H,12-24H2,1-3H3,(H,37,44)
InChIKeyPNVDQUIIGWMJEX-UHFFFAOYSA-N
MW632.88 g/mol
LogP4.95
Rot. Bonds7

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

3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 59554993) has the molecular formula C35H48N6O3S and a molecular weight of 632.88 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one
PubChem CID59554993
Molecular FormulaC35H48N6O3S
Molecular Weight632.88 g/mol
Exact Mass632.35
IUPAC Name3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one
SMILESCC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCNCC1
InChIInChI=1S/C35H48N6O3S/c1-35(2,3)15-21-41-32(43)30(45-33(41)27-9-5-7-11-29(27)38-22-16-36-17-23-38)24-31(42)39-18-13-26(14-19-39)40-20-12-25-8-4-6-10-28(25)37-34(40)44/h4-11,26,30,33,36H,12-24H2,1-3H3,(H,37,44)
InChIKeyPNVDQUIIGWMJEX-UHFFFAOYSA-N
XLogP4.95
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.88
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one (CID 59554993) is 3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one is CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCNCC1.
What is the InChIKey of 3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is PNVDQUIIGWMJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O3S/c1-35(2,3)15-21-41-32(43)30(45-33(41)27-9-5-7-11-29(27)38-22-16-36-17-23-38)24-31(42)39-18-13-26(14-19-39)40-20-12-25-8-4-6-10-28(25)37-34(40)44/h4-11,26,30,33,36H,12-24H2,1-3H3,(H,37,44).
What are the key properties of 3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one?
3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 632.88 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 59554993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).