3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one

C24H30N4O3S — CID 146459594

IUPAC3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one
SMILESO=C1CC(c2ccc(-c3nccs3)cc2)CC(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C24H30N4O3S/c29-13-12-28-10-8-27(9-11-28)7-5-25-17-21-22(30)15-20(16-23(21)31)18-1-3-19(4-2-18)24-26-6-14-32-24/h1-4,6,14,17,20,29-30H,5,7-13,15-16H2/b25-17+
InChIKeyJTZWOCIKVBLYIJ-KOEQRZSOSA-N
MW454.60 g/mol
LogP2.75
Rot. Bonds8

About 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one

3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one (PubChem CID 146459594) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one
PubChem CID146459594
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one
SMILESO=C1CC(c2ccc(-c3nccs3)cc2)CC(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C24H30N4O3S/c29-13-12-28-10-8-27(9-11-28)7-5-25-17-21-22(30)15-20(16-23(21)31)18-1-3-19(4-2-18)24-26-6-14-32-24/h1-4,6,14,17,20,29-30H,5,7-13,15-16H2/b25-17+
InChIKeyJTZWOCIKVBLYIJ-KOEQRZSOSA-N
XLogP2.75
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(5-pyridin-4-ylthiophen-2-yl)cyclohex-2-en-1-one
CID 146459291
{1-[4-(1,3-Thiazol-2-YL)benzoyl]piperidin-2-YL}methanol
CID 119059377
[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone
CID 126424898
[(2R)-2-(hydroxymethyl)piperidin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone
CID 126424899

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one (CID 146459594) is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one is O=C1CC(c2ccc(-c3nccs3)cc2)CC(O)=C1/C=N/CCN1CCN(CCO)CC1.
What is the InChIKey of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one?
The InChIKey is JTZWOCIKVBLYIJ-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H30N4O3S/c29-13-12-28-10-8-27(9-11-28)7-5-25-17-21-22(30)15-20(16-23(21)31)18-1-3-19(4-2-18)24-26-6-14-32-24/h1-4,6,14,17,20,29-30H,5,7-13,15-16H2/b25-17+.
What are the key properties of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one?
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one has a molecular weight of 454.60 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 146459594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).