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

C14H20N2O2S — CID 82425008

IUPAC(E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC1CCCN(CCc2ncc(/C=C/C(=O)O)s2)C1
InChIInChI=1S/C14H20N2O2S/c1-11-3-2-7-16(10-11)8-6-13-15-9-12(19-13)4-5-14(17)18/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,17,18)/b5-4+
InChIKeySILNQFLMYJPYKJ-SNAWJCMRSA-N
MW280.39 g/mol
LogP2.52
Rot. Bonds5

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

(E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82425008) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82425008
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC1CCCN(CCc2ncc(/C=C/C(=O)O)s2)C1
InChIInChI=1S/C14H20N2O2S/c1-11-3-2-7-16(10-11)8-6-13-15-9-12(19-13)4-5-14(17)18/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,17,18)/b5-4+
InChIKeySILNQFLMYJPYKJ-SNAWJCMRSA-N
XLogP2.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.52
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-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82425056
(E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82425070
2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide
CID 82424997
1-[4-methyl-2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82427688
2-methyl-N-[[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424993
(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427705
(E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82424816
2-methoxy-N-[[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 82424996
2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82191374
(E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430778
(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433138
3-[(3R)-3-methylpiperidin-1-yl]propanoic acid
CID 7258528

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82425008) is (E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is CC1CCCN(CCc2ncc(/C=C/C(=O)O)s2)C1.
What is the InChIKey of (E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is SILNQFLMYJPYKJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11-3-2-7-16(10-11)8-6-13-15-9-12(19-13)4-5-14(17)18/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 280.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82425008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).