2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid

C14H18N2O3S — CID 79614945

IUPAC2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESCc1nc(C=CC(=O)N2CCC(CC(=O)O)CC2)cs1
InChIInChI=1S/C14H18N2O3S/c1-10-15-12(9-20-10)2-3-13(17)16-6-4-11(5-7-16)8-14(18)19/h2-3,9,11H,4-8H2,1H3,(H,18,19)
InChIKeyXIEFJOOZMCARBA-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.18
Rot. Bonds4

About 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid

2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 79614945) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID79614945
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESCc1nc(C=CC(=O)N2CCC(CC(=O)O)CC2)cs1
InChIInChI=1S/C14H18N2O3S/c1-10-15-12(9-20-10)2-3-13(17)16-6-4-11(5-7-16)8-14(18)19/h2-3,9,11H,4-8H2,1H3,(H,18,19)
InChIKeyXIEFJOOZMCARBA-UHFFFAOYSA-N
XLogP2.18
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.18
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)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 112329041
[3-(Hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone
CID 158057589
[4-(Hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone
CID 160074402
6-[(5Z)-5-[(2-methyl-1,3-thiazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 8282223
5-[(5Z)-5-[(2-methyl-1,3-thiazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
CID 8282419
5-[(5Z)-5-[(2-methyl-1,3-thiazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 8282420
1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide
CID 29950372
(E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 36514427
4-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid
CID 43170177
1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43170479
1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43171089
3-methyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentanoic acid
CID 43171235

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 79614945) is 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid is Cc1nc(C=CC(=O)N2CCC(CC(=O)O)CC2)cs1.
What is the InChIKey of 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is XIEFJOOZMCARBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-15-12(9-20-10)2-3-13(17)16-6-4-11(5-7-16)8-14(18)19/h2-3,9,11H,4-8H2,1H3,(H,18,19).
What are the key properties of 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid?
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 294.38 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 79614945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).