(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid

C15H22N2O2S — CID 82427705

IUPAC(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CCN2CCC(C)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H22N2O2S/c1-11-5-8-17(9-6-11)10-7-14-16-12(2)13(20-14)3-4-15(18)19/h3-4,11H,5-10H2,1-2H3,(H,18,19)/b4-3+
InChIKeyUFVMVUJZHVFWGQ-ONEGZZNKSA-N
MW294.42 g/mol
LogP2.82
Rot. Bonds5

About (E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82427705) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82427705
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CCN2CCC(C)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H22N2O2S/c1-11-5-8-17(9-6-11)10-7-14-16-12(2)13(20-14)3-4-15(18)19/h3-4,11H,5-10H2,1-2H3,(H,18,19)/b4-3+
InChIKeyUFVMVUJZHVFWGQ-ONEGZZNKSA-N
XLogP2.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.82
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-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427524
(E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430778
(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433017
(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433138
2-[4-cyclopropyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 82437854
2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 94971363
2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82191374
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82425056
(E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82425008
(E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82425070
N-[[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82193773
(E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82438064

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82427705) is (E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(CCN2CCC(C)CC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is UFVMVUJZHVFWGQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11-5-8-17(9-6-11)10-7-14-16-12(2)13(20-14)3-4-15(18)19/h3-4,11H,5-10H2,1-2H3,(H,18,19)/b4-3+.
What are the key properties of (E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 294.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82427705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).