3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-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

C38H53FN6O3S — CID 59555187

IUPAC3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-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
SMILESCC(C)N1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C38H53FN6O3S/c1-26(2)41-21-23-43(24-22-41)34-29(10-8-11-30(34)39)36-45(20-16-38(3,4)5)35(47)32(49-36)25-33(46)42-17-14-28(15-18-42)44-19-13-27-9-6-7-12-31(27)40-37(44)48/h6-12,26,28,32,36H,13-25H2,1-5H3,(H,40,48)
InChIKeyAVNPYHOCFYSARF-UHFFFAOYSA-N
MW692.95 g/mol
LogP6.21
Rot. Bonds8

About 3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-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-[3-fluoro-2-(4-propan-2-ylpiperazin-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 59555187) has the molecular formula C38H53FN6O3S and a molecular weight of 692.95 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-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 Name3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-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 CID59555187
Molecular FormulaC38H53FN6O3S
Molecular Weight692.95 g/mol
Exact Mass692.39
IUPAC Name3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-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
SMILESCC(C)N1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C38H53FN6O3S/c1-26(2)41-21-23-43(24-22-41)34-29(10-8-11-30(34)39)36-45(20-16-38(3,4)5)35(47)32(49-36)25-33(46)42-17-14-28(15-18-42)44-19-13-27-9-6-7-12-31(27)40-37(44)48/h6-12,26,28,32,36H,13-25H2,1-5H3,(H,40,48)
InChIKeyAVNPYHOCFYSARF-UHFFFAOYSA-N
XLogP6.21
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.95
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-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-[3-fluoro-2-(4-propan-2-ylpiperazin-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 59555187) is 3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-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-[3-fluoro-2-(4-propan-2-ylpiperazin-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-[3-fluoro-2-(4-propan-2-ylpiperazin-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 CC(C)N1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.
What is the InChIKey of 3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-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 AVNPYHOCFYSARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53FN6O3S/c1-26(2)41-21-23-43(24-22-41)34-29(10-8-11-30(34)39)36-45(20-16-38(3,4)5)35(47)32(49-36)25-33(46)42-17-14-28(15-18-42)44-19-13-27-9-6-7-12-31(27)40-37(44)48/h6-12,26,28,32,36H,13-25H2,1-5H3,(H,40,48).
What are the key properties of 3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-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-[3-fluoro-2-(4-propan-2-ylpiperazin-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 692.95 g/mol, XLogP of 6.21, 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-[3-fluoro-2-(4-propan-2-ylpiperazin-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 59555187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).