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

C13H16N2O3S — CID 43170479

IUPAC1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCc1nc(/C=C/C(=O)N2CCC(C(=O)O)CC2)cs1
InChIInChI=1S/C13H16N2O3S/c1-9-14-11(8-19-9)2-3-12(16)15-6-4-10(5-7-15)13(17)18/h2-3,8,10H,4-7H2,1H3,(H,17,18)/b3-2+
InChIKeyDABIVIZULGPBCY-NSCUHMNNSA-N
MW280.35 g/mol
LogP1.79
Rot. Bonds3

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

1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 43170479) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID43170479
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCc1nc(/C=C/C(=O)N2CCC(C(=O)O)CC2)cs1
InChIInChI=1S/C13H16N2O3S/c1-9-14-11(8-19-9)2-3-12(16)15-6-4-10(5-7-15)13(17)18/h2-3,8,10H,4-7H2,1H3,(H,17,18)/b3-2+
InChIKeyDABIVIZULGPBCY-NSCUHMNNSA-N
XLogP1.79
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.79
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 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 43170479) is 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid is Cc1nc(/C=C/C(=O)N2CCC(C(=O)O)CC2)cs1.
What is the InChIKey of 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is DABIVIZULGPBCY-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9-14-11(8-19-9)2-3-12(16)15-6-4-10(5-7-15)13(17)18/h2-3,8,10H,4-7H2,1H3,(H,17,18)/b3-2+.
What are the key properties of 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43170479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).