(E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid

C14H20N2O2S — CID 82515248

IUPAC(E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC1CCN(CCc2nc(/C=C/C(=O)O)cs2)CC1
InChIInChI=1S/C14H20N2O2S/c1-11-4-7-16(8-5-11)9-6-13-15-12(10-19-13)2-3-14(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18)/b3-2+
InChIKeyGCULQTSISKSCBT-NSCUHMNNSA-N
MW280.39 g/mol
LogP2.52
Rot. Bonds5

About (E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid

(E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 82515248) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID82515248
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC1CCN(CCc2nc(/C=C/C(=O)O)cs2)CC1
InChIInChI=1S/C14H20N2O2S/c1-11-4-7-16(8-5-11)9-6-13-15-12(10-19-13)2-3-14(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18)/b3-2+
InChIKeyGCULQTSISKSCBT-NSCUHMNNSA-N
XLogP2.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid (CID 82515248) is (E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid is CC1CCN(CCc2nc(/C=C/C(=O)O)cs2)CC1.
What is the InChIKey of (E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is GCULQTSISKSCBT-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11-4-7-16(8-5-11)9-6-13-15-12(10-19-13)2-3-14(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18)/b3-2+.
What are the key properties of (E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 280.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82515248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).