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

C14H20N2O2S — CID 82427524

IUPAC(E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CN2CCC(C)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-10-5-7-16(8-6-10)9-13-15-11(2)12(19-13)3-4-14(17)18/h3-4,10H,5-9H2,1-2H3,(H,17,18)/b4-3+
InChIKeyYKZUENYBOQXKNH-ONEGZZNKSA-N
MW280.39 g/mol
LogP2.78
Rot. Bonds4

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

(E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82427524) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82427524
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CN2CCC(C)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-10-5-7-16(8-6-10)9-13-15-11(2)12(19-13)3-4-14(17)18/h3-4,10H,5-9H2,1-2H3,(H,17,18)/b4-3+
InChIKeyYKZUENYBOQXKNH-ONEGZZNKSA-N
XLogP2.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.78
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-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82427524) is (E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(CN2CCC(C)CC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is YKZUENYBOQXKNH-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-5-7-16(8-6-10)9-13-15-11(2)12(19-13)3-4-14(17)18/h3-4,10H,5-9H2,1-2H3,(H,17,18)/b4-3+.
What are the key properties of (E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 280.39 g/mol, XLogP of 2.78, 4 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-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82427524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).