3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone

C19H18F2N2OS — CID 68681297

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccc(F)cc2F)n1)N1CCCC2CCCC=C21
InChIInChI=1S/C19H18F2N2OS/c20-13-7-8-14(15(21)10-13)18-22-16(11-25-18)19(24)23-9-3-5-12-4-1-2-6-17(12)23/h6-8,10-12H,1-5,9H2
InChIKeyYWSDDQTWMISACA-UHFFFAOYSA-N
MW360.43 g/mol
LogP5.01
Rot. Bonds2

About 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 68681297) has the molecular formula C19H18F2N2OS and a molecular weight of 360.43 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID68681297
Molecular FormulaC19H18F2N2OS
Molecular Weight360.43 g/mol
Exact Mass360.11
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccc(F)cc2F)n1)N1CCCC2CCCC=C21
InChIInChI=1S/C19H18F2N2OS/c20-13-7-8-14(15(21)10-13)18-22-16(11-25-18)19(24)23-9-3-5-12-4-1-2-6-17(12)23/h6-8,10-12H,1-5,9H2
InChIKeyYWSDDQTWMISACA-UHFFFAOYSA-N
XLogP5.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone (CID 68681297) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone is O=C(c1csc(-c2ccc(F)cc2F)n1)N1CCCC2CCCC=C21.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is YWSDDQTWMISACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2OS/c20-13-7-8-14(15(21)10-13)18-22-16(11-25-18)19(24)23-9-3-5-12-4-1-2-6-17(12)23/h6-8,10-12H,1-5,9H2.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone?
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 360.43 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 68681297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).