2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one

C25H26FN3OS — CID 11618949

IUPAC2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2ccc(-c3ncc(-c4cc(F)cc(N5CCCCC5)c4)s3)nc2C1
InChIInChI=1S/C25H26FN3OS/c1-25(2)13-21-19(22(30)14-25)6-7-20(28-21)24-27-15-23(31-24)16-10-17(26)12-18(11-16)29-8-4-3-5-9-29/h6-7,10-12,15H,3-5,8-9,13-14H2,1-2H3
InChIKeyFHLXAPCWUHYMCX-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.16
Rot. Bonds3

About 2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one

2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one (PubChem CID 11618949) has the molecular formula C25H26FN3OS and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
PubChem CID11618949
Molecular FormulaC25H26FN3OS
Molecular Weight435.57 g/mol
Exact Mass435.18
IUPAC Name2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2ccc(-c3ncc(-c4cc(F)cc(N5CCCCC5)c4)s3)nc2C1
InChIInChI=1S/C25H26FN3OS/c1-25(2)13-21-19(22(30)14-25)6-7-20(28-21)24-27-15-23(31-24)16-10-17(26)12-18(11-16)29-8-4-3-5-9-29/h6-7,10-12,15H,3-5,8-9,13-14H2,1-2H3
InChIKeyFHLXAPCWUHYMCX-UHFFFAOYSA-N
XLogP6.16
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The IUPAC name of 2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one (CID 11618949) is 2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The canonical SMILES for 2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one is CC1(C)CC(=O)c2ccc(-c3ncc(-c4cc(F)cc(N5CCCCC5)c4)s3)nc2C1.
What is the InChIKey of 2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The InChIKey is FHLXAPCWUHYMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3OS/c1-25(2)13-21-19(22(30)14-25)6-7-20(28-21)24-27-15-23(31-24)16-10-17(26)12-18(11-16)29-8-4-3-5-9-29/h6-7,10-12,15H,3-5,8-9,13-14H2,1-2H3.
What are the key properties of 2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one?
2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one has a molecular weight of 435.57 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 11618949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).