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

C19H22N2O2S — CID 110887273

IUPAC1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(C=CC(=O)N2CCC(C(O)c3ccccc3)CC2)cs1
InChIInChI=1S/C19H22N2O2S/c1-14-20-17(13-24-14)7-8-18(22)21-11-9-16(10-12-21)19(23)15-5-3-2-4-6-15/h2-8,13,16,19,23H,9-12H2,1H3
InChIKeySKEIJVLWFZHYLI-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.44
Rot. Bonds4

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

1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 110887273) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID110887273
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(C=CC(=O)N2CCC(C(O)c3ccccc3)CC2)cs1
InChIInChI=1S/C19H22N2O2S/c1-14-20-17(13-24-14)7-8-18(22)21-11-9-16(10-12-21)19(23)15-5-3-2-4-6-15/h2-8,13,16,19,23H,9-12H2,1H3
InChIKeySKEIJVLWFZHYLI-UHFFFAOYSA-N
XLogP3.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56820453
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 79614945
(Z)-1-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 98444599
3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937524
3-(furan-2-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 110887300
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 41308316
[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95278919
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 78835941
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954170
2-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 79363987
(E)-1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 95980836
(2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 129410663

Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 110887273) is 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is Cc1nc(C=CC(=O)N2CCC(C(O)c3ccccc3)CC2)cs1.
What is the InChIKey of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is SKEIJVLWFZHYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-14-20-17(13-24-14)7-8-18(22)21-11-9-16(10-12-21)19(23)15-5-3-2-4-6-15/h2-8,13,16,19,23H,9-12H2,1H3.
What are the key properties of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 342.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 110887273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).