3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C35H48FN7O3S — CID 59555359

IUPAC3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)N1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C35H48FN7O3S/c1-23(2)39-18-20-41(21-19-39)30-25(8-6-9-26(30)36)33-42(17-13-35(3,4)5)32(45)28(47-33)22-29(44)40-15-11-24(12-16-40)43-27-10-7-14-37-31(27)38-34(43)46/h6-10,14,23-24,28,33H,11-13,15-22H2,1-5H3,(H,37,38,46)
InChIKeyYJXHNJKMGQERIA-UHFFFAOYSA-N
MW665.88 g/mol
LogP5.03
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-3H-imidazo[4,5-b]pyridin-1-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-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 59555359) has the molecular formula C35H48FN7O3S and a molecular weight of 665.88 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-3H-imidazo[4,5-b]pyridin-1-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-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
PubChem CID59555359
Molecular FormulaC35H48FN7O3S
Molecular Weight665.88 g/mol
Exact Mass665.35
IUPAC Name3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)N1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C35H48FN7O3S/c1-23(2)39-18-20-41(21-19-39)30-25(8-6-9-26(30)36)33-42(17-13-35(3,4)5)32(45)28(47-33)22-29(44)40-15-11-24(12-16-40)43-27-10-7-14-37-31(27)38-34(43)46/h6-10,14,23-24,28,33H,11-13,15-22H2,1-5H3,(H,37,38,46)
InChIKeyYJXHNJKMGQERIA-UHFFFAOYSA-N
XLogP5.03
TPSA97.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.88
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-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-3H-imidazo[4,5-b]pyridin-1-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-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 59555359) is 3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-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-3H-imidazo[4,5-b]pyridin-1-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-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is CC(C)N1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)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-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The InChIKey is YJXHNJKMGQERIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48FN7O3S/c1-23(2)39-18-20-41(21-19-39)30-25(8-6-9-26(30)36)33-42(17-13-35(3,4)5)32(45)28(47-33)22-29(44)40-15-11-24(12-16-40)43-27-10-7-14-37-31(27)38-34(43)46/h6-10,14,23-24,28,33H,11-13,15-22H2,1-5H3,(H,37,38,46).
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-3H-imidazo[4,5-b]pyridin-1-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-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 665.88 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 59555359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).