4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid

C15H20N2O3S — CID 114427083

IUPAC4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)/C=C/c2csc(C)n2)C(C(=O)O)C1
InChIInChI=1S/C15H20N2O3S/c1-3-11-6-7-17(13(8-11)15(19)20)14(18)5-4-12-9-21-10(2)16-12/h4-5,9,11,13H,3,6-8H2,1-2H3,(H,19,20)/b5-4+
InChIKeyCZQWSKVNIUTCSO-SNAWJCMRSA-N
MW308.40 g/mol
LogP2.57
Rot. Bonds4

About 4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid

4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid (PubChem CID 114427083) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid
PubChem CID114427083
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)/C=C/c2csc(C)n2)C(C(=O)O)C1
InChIInChI=1S/C15H20N2O3S/c1-3-11-6-7-17(13(8-11)15(19)20)14(18)5-4-12-9-21-10(2)16-12/h4-5,9,11,13H,3,6-8H2,1-2H3,(H,19,20)/b5-4+
InChIKeyCZQWSKVNIUTCSO-SNAWJCMRSA-N
XLogP2.57
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.57
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 4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid (CID 114427083) is 4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid is CCC1CCN(C(=O)/C=C/c2csc(C)n2)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
The InChIKey is CZQWSKVNIUTCSO-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-11-6-7-17(13(8-11)15(19)20)14(18)5-4-12-9-21-10(2)16-12/h4-5,9,11,13H,3,6-8H2,1-2H3,(H,19,20)/b5-4+.
What are the key properties of 4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 114427083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).