(E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C19H28N2O2S — CID 102558144

IUPAC(E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCCOC1CC(N(C)C(=O)/C=C/c2csc(C)n2)C12CCCCC2
InChIInChI=1S/C19H28N2O2S/c1-4-23-17-12-16(19(17)10-6-5-7-11-19)21(3)18(22)9-8-15-13-24-14(2)20-15/h8-9,13,16-17H,4-7,10-12H2,1-3H3/b9-8+
InChIKeyWSJKGXRKSCUVQD-CMDGGOBGSA-N
MW348.51 g/mol
LogP4.05
Rot. Bonds5

About (E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 102558144) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is (E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID102558144
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name(E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCCOC1CC(N(C)C(=O)/C=C/c2csc(C)n2)C12CCCCC2
InChIInChI=1S/C19H28N2O2S/c1-4-23-17-12-16(19(17)10-6-5-7-11-19)21(3)18(22)9-8-15-13-24-14(2)20-15/h8-9,13,16-17H,4-7,10-12H2,1-3H3/b9-8+
InChIKeyWSJKGXRKSCUVQD-CMDGGOBGSA-N
XLogP4.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
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)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 102558144) is (E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is CCOC1CC(N(C)C(=O)/C=C/c2csc(C)n2)C12CCCCC2.
What is the InChIKey of (E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is WSJKGXRKSCUVQD-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-4-23-17-12-16(19(17)10-6-5-7-11-19)21(3)18(22)9-8-15-13-24-14(2)20-15/h8-9,13,16-17H,4-7,10-12H2,1-3H3/b9-8+.
What are the key properties of (E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 348.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 102558144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).