(E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid

C13H18N2O2S — CID 82424731

IUPAC(E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC1CCCCN1Cc1ncc(/C=C/C(=O)O)s1
InChIInChI=1S/C13H18N2O2S/c1-10-4-2-3-7-15(10)9-12-14-8-11(18-12)5-6-13(16)17/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,17)/b6-5+
InChIKeyYRJJSDUTIJSZFI-AATRIKPKSA-N
MW266.37 g/mol
LogP2.62
Rot. Bonds4

About (E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82424731) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82424731
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC1CCCCN1Cc1ncc(/C=C/C(=O)O)s1
InChIInChI=1S/C13H18N2O2S/c1-10-4-2-3-7-15(10)9-12-14-8-11(18-12)5-6-13(16)17/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,17)/b6-5+
InChIKeyYRJJSDUTIJSZFI-AATRIKPKSA-N
XLogP2.62
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.62
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-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82424731) is (E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid is CC1CCCCN1Cc1ncc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is YRJJSDUTIJSZFI-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10-4-2-3-7-15(10)9-12-14-8-11(18-12)5-6-13(16)17/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 266.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82424731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).