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

C15H20N2O2S — CID 82438064

IUPAC(E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC1CCN(c2nc(C3CC3)c(/C=C/C(=O)O)s2)CC1
InChIInChI=1S/C15H20N2O2S/c1-10-6-8-17(9-7-10)15-16-14(11-2-3-11)12(20-15)4-5-13(18)19/h4-5,10-11H,2-3,6-9H2,1H3,(H,18,19)/b5-4+
InChIKeyUNOBMJQYSSRHJH-SNAWJCMRSA-N
MW292.40 g/mol
LogP3.35
Rot. Bonds4

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

(E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82438064) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is (E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82438064
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name(E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC1CCN(c2nc(C3CC3)c(/C=C/C(=O)O)s2)CC1
InChIInChI=1S/C15H20N2O2S/c1-10-6-8-17(9-7-10)15-16-14(11-2-3-11)12(20-15)4-5-13(18)19/h4-5,10-11H,2-3,6-9H2,1H3,(H,18,19)/b5-4+
InChIKeyUNOBMJQYSSRHJH-SNAWJCMRSA-N
XLogP3.35
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.35
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 (E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82438064) is (E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid is CC1CCN(c2nc(C3CC3)c(/C=C/C(=O)O)s2)CC1.
What is the InChIKey of (E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is UNOBMJQYSSRHJH-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-10-6-8-17(9-7-10)15-16-14(11-2-3-11)12(20-15)4-5-13(18)19/h4-5,10-11H,2-3,6-9H2,1H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 292.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-cyclopropyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82438064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).