2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole

C28H30N2S — CID 123823226

IUPAC2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole
SMILESC1=CCC(c2nc(-c3ccccc3)c(C3CCN(CCc4ccccc4)CC3)s2)C=C1
InChIInChI=1S/C28H30N2S/c1-4-10-22(11-5-1)16-19-30-20-17-24(18-21-30)27-26(23-12-6-2-7-13-23)29-28(31-27)25-14-8-3-9-15-25/h1-14,24-25H,15-21H2
InChIKeyLYQCSEFGROOKFF-UHFFFAOYSA-N
MW426.63 g/mol
LogP6.83
Rot. Bonds6

About 2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole

2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole (PubChem CID 123823226) has the molecular formula C28H30N2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole
PubChem CID123823226
Molecular FormulaC28H30N2S
Molecular Weight426.63 g/mol
Exact Mass426.21
IUPAC Name2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole
SMILESC1=CCC(c2nc(-c3ccccc3)c(C3CCN(CCc4ccccc4)CC3)s2)C=C1
InChIInChI=1S/C28H30N2S/c1-4-10-22(11-5-1)16-19-30-20-17-24(18-21-30)27-26(23-12-6-2-7-13-23)29-28(31-27)25-14-8-3-9-15-25/h1-14,24-25H,15-21H2
InChIKeyLYQCSEFGROOKFF-UHFFFAOYSA-N
XLogP6.83
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole (CID 123823226) is 2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole is C1=CCC(c2nc(-c3ccccc3)c(C3CCN(CCc4ccccc4)CC3)s2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole?
The InChIKey is LYQCSEFGROOKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2S/c1-4-10-22(11-5-1)16-19-30-20-17-24(18-21-30)27-26(23-12-6-2-7-13-23)29-28(31-27)25-14-8-3-9-15-25/h1-14,24-25H,15-21H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole?
2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole has a molecular weight of 426.63 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-4-phenyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 123823226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).