2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one

C25H19F2N3OS — CID 70315979

IUPAC2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
SMILESCC(F)(F)c1cc(-c2cccnc2)cc(-c2cnc(-c3ccc4c(n3)CCCC4=O)s2)c1
InChIInChI=1S/C25H19F2N3OS/c1-25(26,27)18-11-16(15-4-3-9-28-13-15)10-17(12-18)23-14-29-24(32-23)21-8-7-19-20(30-21)5-2-6-22(19)31/h3-4,7-14H,2,5-6H2,1H3
InChIKeyLXMGXEXKMOHRTJ-UHFFFAOYSA-N
MW447.51 g/mol
LogP6.56
Rot. Bonds4

About 2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one

2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one (PubChem CID 70315979) has the molecular formula C25H19F2N3OS and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one.

Molecular Properties

Compound Name2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
PubChem CID70315979
Molecular FormulaC25H19F2N3OS
Molecular Weight447.51 g/mol
Exact Mass447.12
IUPAC Name2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
SMILESCC(F)(F)c1cc(-c2cccnc2)cc(-c2cnc(-c3ccc4c(n3)CCCC4=O)s2)c1
InChIInChI=1S/C25H19F2N3OS/c1-25(26,27)18-11-16(15-4-3-9-28-13-15)10-17(12-18)23-14-29-24(32-23)21-8-7-19-20(30-21)5-2-6-22(19)31/h3-4,7-14H,2,5-6H2,1H3
InChIKeyLXMGXEXKMOHRTJ-UHFFFAOYSA-N
XLogP6.56
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 57399429
N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70683740
N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70683743
N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70688011
6-[4-Methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 137659770
US9896452, Example 52
CID 89739846
US9896452, Example 34
CID 71715219
N-((5-fluoro-1-(2-methyl-4-phenylthiazole-5-carbonyl)piperidin-2-yl)methyl)quinoline-8-carboxamide
CID 71715220
US9896452, Example 56
CID 71715391
6-(5-acetyl-thiophen-2-yl)-N-(3,5-bis-trifluoromethyl-benzyl)-N-methyl-4-o-tolyl-nicotinamide
CID 10303579
N-({7-[(3'-fluoro-3-biphenylyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
CID 42322377
[3-Amino-4-(3-pyridinyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl](4-fluorophenyl)methanone
CID 1215687

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one?
The IUPAC name of 2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one (CID 70315979) is 2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one.
What is the SMILES notation for 2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one?
The canonical SMILES for 2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one is CC(F)(F)c1cc(-c2cccnc2)cc(-c2cnc(-c3ccc4c(n3)CCCC4=O)s2)c1.
What is the InChIKey of 2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one?
The InChIKey is LXMGXEXKMOHRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3OS/c1-25(26,27)18-11-16(15-4-3-9-28-13-15)10-17(12-18)23-14-29-24(32-23)21-8-7-19-20(30-21)5-2-6-22(19)31/h3-4,7-14H,2,5-6H2,1H3.
What are the key properties of 2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one?
2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one has a molecular weight of 447.51 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(1,1-difluoroethyl)-5-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one is sourced from PubChem (CID 70315979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).