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

C16H24N2O2S — CID 82430778

IUPAC(E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCc1nc(CCN2CCC(C)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C16H24N2O2S/c1-3-13-14(4-5-16(19)20)21-15(17-13)8-11-18-9-6-12(2)7-10-18/h4-5,12H,3,6-11H2,1-2H3,(H,19,20)/b5-4+
InChIKeyHUXNAPCCNLFWBZ-SNAWJCMRSA-N
MW308.45 g/mol
LogP3.08
Rot. Bonds6

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

(E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82430778) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82430778
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCc1nc(CCN2CCC(C)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C16H24N2O2S/c1-3-13-14(4-5-16(19)20)21-15(17-13)8-11-18-9-6-12(2)7-10-18/h4-5,12H,3,6-11H2,1-2H3,(H,19,20)/b5-4+
InChIKeyHUXNAPCCNLFWBZ-SNAWJCMRSA-N
XLogP3.08
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.08
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-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427705
(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
(E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427524
(E)-3-[2-[2-(diethylamino)ethyl]-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430688
2-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]propan-2-amine
CID 82430776
(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430387
N-[[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82430768
2-[4-cyclopropyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 82437854
(E)-3-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82425070
2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 94971363
(E)-3-[2-(morpholin-4-ylmethyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433037

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82430778) is (E)-3-[4-ethyl-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-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is CCc1nc(CCN2CCC(C)CC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is HUXNAPCCNLFWBZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-13-14(4-5-16(19)20)21-15(17-13)8-11-18-9-6-12(2)7-10-18/h4-5,12H,3,6-11H2,1-2H3,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 308.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82430778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).