6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C24H24F3N5OS — CID 68568039

IUPAC6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CSc2ccc(CN[C@H]3CCN(CCc4ccnc5c(F)cc(F)cc45)C[C@@H]3F)nc2N1
InChIInChI=1S/C24H24F3N5OS/c25-15-9-17-14(3-6-28-23(17)18(26)10-15)4-7-32-8-5-20(19(27)12-32)29-11-16-1-2-21-24(30-16)31-22(33)13-34-21/h1-3,6,9-10,19-20,29H,4-5,7-8,11-13H2,(H,30,31,33)/t19-,20-/m0/s1
InChIKeyOSGFFHMWNXQDSU-PMACEKPBSA-N
MW487.55 g/mol
LogP3.70
Rot. Bonds6

About 6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 68568039) has the molecular formula C24H24F3N5OS and a molecular weight of 487.55 g/mol. Its IUPAC name is 6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
PubChem CID68568039
Molecular FormulaC24H24F3N5OS
Molecular Weight487.55 g/mol
Exact Mass487.17
IUPAC Name6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CSc2ccc(CN[C@H]3CCN(CCc4ccnc5c(F)cc(F)cc45)C[C@@H]3F)nc2N1
InChIInChI=1S/C24H24F3N5OS/c25-15-9-17-14(3-6-28-23(17)18(26)10-15)4-7-32-8-5-20(19(27)12-32)29-11-16-1-2-21-24(30-16)31-22(33)13-34-21/h1-3,6,9-10,19-20,29H,4-5,7-8,11-13H2,(H,30,31,33)/t19-,20-/m0/s1
InChIKeyOSGFFHMWNXQDSU-PMACEKPBSA-N
XLogP3.70
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one with MolForge

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Related Compounds

(6,8-difluoroquinolin-4-yl)carbamic acid;6-[[[(1R,2R)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 69377248
6-[[[(3S,4R)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride
CID 68565780
6-[[[3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68566180
6-[[[(3S,4R)-4-hydroxy-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 11705404
6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 11670547
6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride
CID 69058901
6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 10348121
7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 44536602
6-[[[2-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;methane
CID 143174555
6-[[[4-fluoro-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68576748
7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68568040
6-[[[6-[(8-fluoro-6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 69468930

Frequently Asked Questions

What is the IUPAC name of 6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 68568039) is 6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is O=C1CSc2ccc(CN[C@H]3CCN(CCc4ccnc5c(F)cc(F)cc45)C[C@@H]3F)nc2N1.
What is the InChIKey of 6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is OSGFFHMWNXQDSU-PMACEKPBSA-N. The full InChI is InChI=1S/C24H24F3N5OS/c25-15-9-17-14(3-6-28-23(17)18(26)10-15)4-7-32-8-5-20(19(27)12-32)29-11-16-1-2-21-24(30-16)31-22(33)13-34-21/h1-3,6,9-10,19-20,29H,4-5,7-8,11-13H2,(H,30,31,33)/t19-,20-/m0/s1.
What are the key properties of 6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 487.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 68568039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).