3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C33H44N6O3S — CID 59554960

IUPAC3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCN1CCN(c2ccccc2C2SC(CC(=O)N3CC(N4Cc5ccccc5NC4=O)C3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C33H44N6O3S/c1-33(2,3)13-14-38-30(41)28(43-31(38)25-10-6-8-12-27(25)36-17-15-35(4)16-18-36)19-29(40)37-21-24(22-37)39-20-23-9-5-7-11-26(23)34-32(39)42/h5-12,24,28,31H,13-22H2,1-4H3,(H,34,42)
InChIKeyJDCKTKZRFZXNDA-UHFFFAOYSA-N
MW604.82 g/mol
LogP4.47
Rot. Bonds7

About 3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one

3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 59554960) has the molecular formula C33H44N6O3S and a molecular weight of 604.82 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one
PubChem CID59554960
Molecular FormulaC33H44N6O3S
Molecular Weight604.82 g/mol
Exact Mass604.32
IUPAC Name3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCN1CCN(c2ccccc2C2SC(CC(=O)N3CC(N4Cc5ccccc5NC4=O)C3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C33H44N6O3S/c1-33(2,3)13-14-38-30(41)28(43-31(38)25-10-6-8-12-27(25)36-17-15-35(4)16-18-36)19-29(40)37-21-24(22-37)39-20-23-9-5-7-11-26(23)34-32(39)42/h5-12,24,28,31H,13-22H2,1-4H3,(H,34,42)
InChIKeyJDCKTKZRFZXNDA-UHFFFAOYSA-N
XLogP4.47
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.82
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-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-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 59554960) is 3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one is CN1CCN(c2ccccc2C2SC(CC(=O)N3CC(N4Cc5ccccc5NC4=O)C3)C(=O)N2CCC(C)(C)C)CC1.
What is the InChIKey of 3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The InChIKey is JDCKTKZRFZXNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O3S/c1-33(2,3)13-14-38-30(41)28(43-31(38)25-10-6-8-12-27(25)36-17-15-35(4)16-18-36)19-29(40)37-21-24(22-37)39-20-23-9-5-7-11-26(23)34-32(39)42/h5-12,24,28,31H,13-22H2,1-4H3,(H,34,42).
What are the key properties of 3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 604.82 g/mol, XLogP of 4.47, 7 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-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 59554960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).