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

C12H16N2O2S — CID 116868061

IUPAC(E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESCN1CCC(c2csc(/C=C/C(=O)O)n2)CC1
InChIInChI=1S/C12H16N2O2S/c1-14-6-4-9(5-7-14)10-8-17-11(13-10)2-3-12(15)16/h2-3,8-9H,4-7H2,1H3,(H,15,16)/b3-2+
InChIKeyJNYJHFFBWSTILN-NSCUHMNNSA-N
MW252.34 g/mol
LogP2.05
Rot. Bonds3

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

(E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid (PubChem CID 116868061) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is (E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid
PubChem CID116868061
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name(E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESCN1CCC(c2csc(/C=C/C(=O)O)n2)CC1
InChIInChI=1S/C12H16N2O2S/c1-14-6-4-9(5-7-14)10-8-17-11(13-10)2-3-12(15)16/h2-3,8-9H,4-7H2,1H3,(H,15,16)/b3-2+
InChIKeyJNYJHFFBWSTILN-NSCUHMNNSA-N
XLogP2.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.05
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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Related Compounds

(E)-but-2-enedioic acid;4-(1-propylpiperidin-3-yl)-1,3-thiazol-2-amine
CID 145807798
(E)-3-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
CID 82515248
(E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
CID 82515273
(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid
CID 82515499
(E)-3-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]prop-2-enoic acid
CID 82515529
2-[4-(1-Methylpiperidin-4-yl)-1,3-thiazol-2-yl]acetic acid
CID 115043828
2-Methyl-2-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid
CID 116865666
(E)-3-(4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 116868025
(E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid
CID 116868026
(E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 116868028
(E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 116868057
(E)-3-(4-cyclohexyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 116868058

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid (CID 116868061) is (E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid is CN1CCC(c2csc(/C=C/C(=O)O)n2)CC1.
What is the InChIKey of (E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The InChIKey is JNYJHFFBWSTILN-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-14-6-4-9(5-7-14)10-8-17-11(13-10)2-3-12(15)16/h2-3,8-9H,4-7H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid?
(E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid has a molecular weight of 252.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 116868061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).