2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C29H37N3O3S — CID 89317067

IUPAC2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)CCN1C(=O)C(CC(=O)N2CCC(N3C(=O)Cc4ccccc43)CC2)SC1C1=CCCC=C1
InChIInChI=1S/C29H37N3O3S/c1-20(2)12-17-31-28(35)25(36-29(31)21-8-4-3-5-9-21)19-26(33)30-15-13-23(14-16-30)32-24-11-7-6-10-22(24)18-27(32)34/h4,6-11,20,23,25,29H,3,5,12-19H2,1-2H3
InChIKeyMYHDAHZROOXNRL-UHFFFAOYSA-N
MW507.70 g/mol
LogP4.55
Rot. Bonds7

About 2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 89317067) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
PubChem CID89317067
Molecular FormulaC29H37N3O3S
Molecular Weight507.70 g/mol
Exact Mass507.26
IUPAC Name2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)CCN1C(=O)C(CC(=O)N2CCC(N3C(=O)Cc4ccccc43)CC2)SC1C1=CCCC=C1
InChIInChI=1S/C29H37N3O3S/c1-20(2)12-17-31-28(35)25(36-29(31)21-8-4-3-5-9-21)19-26(33)30-15-13-23(14-16-30)32-24-11-7-6-10-22(24)18-27(32)34/h4,6-11,20,23,25,29H,3,5,12-19H2,1-2H3
InChIKeyMYHDAHZROOXNRL-UHFFFAOYSA-N
XLogP4.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.70
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 89317067) is 2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3C(=O)Cc4ccccc43)CC2)SC1C1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The InChIKey is MYHDAHZROOXNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S/c1-20(2)12-17-31-28(35)25(36-29(31)21-8-4-3-5-9-21)19-26(33)30-15-13-23(14-16-30)32-24-11-7-6-10-22(24)18-27(32)34/h4,6-11,20,23,25,29H,3,5,12-19H2,1-2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 507.70 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 89317067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).