1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one

C23H22N2O2S — CID 72692960

IUPAC1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1nc(-c2ccccc2)cs1)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C23H22N2O2S/c26-20-12-14-25(15-13-20)19-8-6-18(7-9-19)22(27)10-11-23-24-21(16-28-23)17-4-2-1-3-5-17/h1-11,16,20,26H,12-15H2
InChIKeyPRXIYXVJUUXDQW-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.67
Rot. Bonds5

About 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one

1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 72692960) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one
PubChem CID72692960
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1nc(-c2ccccc2)cs1)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C23H22N2O2S/c26-20-12-14-25(15-13-20)19-8-6-18(7-9-19)22(27)10-11-23-24-21(16-28-23)17-4-2-1-3-5-17/h1-11,16,20,26H,12-15H2
InChIKeyPRXIYXVJUUXDQW-UHFFFAOYSA-N
XLogP4.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one (CID 72692960) is 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one is O=C(C=Cc1nc(-c2ccccc2)cs1)c1ccc(N2CCC(O)CC2)cc1.
What is the InChIKey of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one?
The InChIKey is PRXIYXVJUUXDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c26-20-12-14-25(15-13-20)19-8-6-18(7-9-19)22(27)10-11-23-24-21(16-28-23)17-4-2-1-3-5-17/h1-11,16,20,26H,12-15H2.
What are the key properties of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one?
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 390.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 72692960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).