(E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid

C15H22N2O2S — CID 82427672

IUPAC(E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CCN2CCCCC2C)sc1/C=C/C(=O)O
InChIInChI=1S/C15H22N2O2S/c1-11-5-3-4-9-17(11)10-8-14-16-12(2)13(20-14)6-7-15(18)19/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,19)/b7-6+
InChIKeyZKTQYYNRZUZYFL-VOTSOKGWSA-N
MW294.42 g/mol
LogP2.97
Rot. Bonds5

About (E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82427672) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82427672
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CCN2CCCCC2C)sc1/C=C/C(=O)O
InChIInChI=1S/C15H22N2O2S/c1-11-5-3-4-9-17(11)10-8-14-16-12(2)13(20-14)6-7-15(18)19/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,19)/b7-6+
InChIKeyZKTQYYNRZUZYFL-VOTSOKGWSA-N
XLogP2.97
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.97
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-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82427672) is (E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(CCN2CCCCC2C)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is ZKTQYYNRZUZYFL-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11-5-3-4-9-17(11)10-8-14-16-12(2)13(20-14)6-7-15(18)19/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 294.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82427672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).