(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

C16H22N2OS — CID 16617085

IUPAC(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(/C=C/C(=O)N2CCCC3CCCCC32)cs1
InChIInChI=1S/C16H22N2OS/c1-12-17-14(11-20-12)8-9-16(19)18-10-4-6-13-5-2-3-7-15(13)18/h8-9,11,13,15H,2-7,10H2,1H3/b9-8+
InChIKeyQNBOVGYNAWGSGP-CMDGGOBGSA-N
MW290.43 g/mol
LogP3.65
Rot. Bonds2

About (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 16617085) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID16617085
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(/C=C/C(=O)N2CCCC3CCCCC32)cs1
InChIInChI=1S/C16H22N2OS/c1-12-17-14(11-20-12)8-9-16(19)18-10-4-6-13-5-2-3-7-15(13)18/h8-9,11,13,15H,2-7,10H2,1H3/b9-8+
InChIKeyQNBOVGYNAWGSGP-CMDGGOBGSA-N
XLogP3.65
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 16617085) is (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is Cc1nc(/C=C/C(=O)N2CCCC3CCCCC32)cs1.
What is the InChIKey of (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is QNBOVGYNAWGSGP-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-12-17-14(11-20-12)8-9-16(19)18-10-4-6-13-5-2-3-7-15(13)18/h8-9,11,13,15H,2-7,10H2,1H3/b9-8+.
What are the key properties of (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 290.43 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 16617085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).