(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone

C16H24N2O2S — CID 72922014

IUPAC(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
SMILESC=CCC1(CO)CCCN(C(=O)c2sc(C)nc2CC)C1
InChIInChI=1S/C16H24N2O2S/c1-4-7-16(11-19)8-6-9-18(10-16)15(20)14-13(5-2)17-12(3)21-14/h4,19H,1,5-11H2,2-3H3
InChIKeyIUJBCOYPKFYQOZ-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.80
Rot. Bonds5

About (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone

(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone (PubChem CID 72922014) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
PubChem CID72922014
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
SMILESC=CCC1(CO)CCCN(C(=O)c2sc(C)nc2CC)C1
InChIInChI=1S/C16H24N2O2S/c1-4-7-16(11-19)8-6-9-18(10-16)15(20)14-13(5-2)17-12(3)21-14/h4,19H,1,5-11H2,2-3H3
InChIKeyIUJBCOYPKFYQOZ-UHFFFAOYSA-N
XLogP2.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
The IUPAC name of (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone (CID 72922014) is (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone.
What is the SMILES notation for (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
The canonical SMILES for (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone is C=CCC1(CO)CCCN(C(=O)c2sc(C)nc2CC)C1.
What is the InChIKey of (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
The InChIKey is IUJBCOYPKFYQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-7-16(11-19)8-6-9-18(10-16)15(20)14-13(5-2)17-12(3)21-14/h4,19H,1,5-11H2,2-3H3.
What are the key properties of (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone?
(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone has a molecular weight of 308.45 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-methyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone is sourced from PubChem (CID 72922014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).