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

C13H18N2O2S — CID 82515499

IUPAC(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC1CCN(Cc2nc(/C=C/C(=O)O)cs2)CC1
InChIInChI=1S/C13H18N2O2S/c1-10-4-6-15(7-5-10)8-12-14-11(9-18-12)2-3-13(16)17/h2-3,9-10H,4-8H2,1H3,(H,16,17)/b3-2+
InChIKeyATFUQKHFPSZNMJ-NSCUHMNNSA-N
MW266.37 g/mol
LogP2.47
Rot. Bonds4

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

(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 82515499) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID82515499
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC1CCN(Cc2nc(/C=C/C(=O)O)cs2)CC1
InChIInChI=1S/C13H18N2O2S/c1-10-4-6-15(7-5-10)8-12-14-11(9-18-12)2-3-13(16)17/h2-3,9-10H,4-8H2,1H3,(H,16,17)/b3-2+
InChIKeyATFUQKHFPSZNMJ-NSCUHMNNSA-N
XLogP2.47
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 ≤ 52.47
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-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid (CID 82515499) is (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid is CC1CCN(Cc2nc(/C=C/C(=O)O)cs2)CC1.
What is the InChIKey of (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is ATFUQKHFPSZNMJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10-4-6-15(7-5-10)8-12-14-11(9-18-12)2-3-13(16)17/h2-3,9-10H,4-8H2,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 266.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82515499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).