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

C37H51FN6O3S — CID 59555031

IUPAC3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-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
SMILESCCN1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C37H51FN6O3S/c1-5-40-21-23-42(24-22-40)33-28(10-8-11-29(33)38)35-44(20-16-37(2,3)4)34(46)31(48-35)25-32(45)41-17-14-27(15-18-41)43-19-13-26-9-6-7-12-30(26)39-36(43)47/h6-12,27,31,35H,5,13-25H2,1-4H3,(H,39,47)
InChIKeySKOJQVCTPDDCCR-UHFFFAOYSA-N
MW678.92 g/mol
LogP5.82
Rot. Bonds8

About 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-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)-3-fluorophenyl]-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 59555031) has the molecular formula C37H51FN6O3S and a molecular weight of 678.92 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-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-[2-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-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 CID59555031
Molecular FormulaC37H51FN6O3S
Molecular Weight678.92 g/mol
Exact Mass678.37
IUPAC Name3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-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
SMILESCCN1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C37H51FN6O3S/c1-5-40-21-23-42(24-22-40)33-28(10-8-11-29(33)38)35-44(20-16-37(2,3)4)34(46)31(48-35)25-32(45)41-17-14-27(15-18-41)43-19-13-26-9-6-7-12-30(26)39-36(43)47/h6-12,27,31,35H,5,13-25H2,1-4H3,(H,39,47)
InChIKeySKOJQVCTPDDCCR-UHFFFAOYSA-N
XLogP5.82
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.92
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-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-[2-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-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)-3-fluorophenyl]-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 59555031) is 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-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)-3-fluorophenyl]-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)-3-fluorophenyl]-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(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-[2-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-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 SKOJQVCTPDDCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51FN6O3S/c1-5-40-21-23-42(24-22-40)33-28(10-8-11-29(33)38)35-44(20-16-37(2,3)4)34(46)31(48-35)25-32(45)41-17-14-27(15-18-41)43-19-13-26-9-6-7-12-30(26)39-36(43)47/h6-12,27,31,35H,5,13-25H2,1-4H3,(H,39,47).
What are the key properties of 3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-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)-3-fluorophenyl]-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 678.92 g/mol, XLogP of 5.82, 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)-3-fluorophenyl]-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 59555031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).