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

C25H29Cl3FN5O2S — CID 68565780

IUPAC6-[[[(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
SMILESCOc1ccc2ncc(Cl)c(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1.Cl.Cl
InChIInChI=1S/C25H27ClFN5O2S.2ClH/c1-34-16-3-4-21-18(10-16)17(19(26)12-29-21)6-8-32-9-7-22(20(27)13-32)28-11-15-2-5-23-25(30-15)31-24(33)14-35-23;;/h2-5,10,12,20,22,28H,6-9,11,13-14H2,1H3,(H,30,31,33);2*1H/t20-,22+;;/m0../s1
InChIKeyVLHXTVQRPDCJNI-ULXOMSGMSA-N
MW588.96 g/mol
LogP4.92
Rot. Bonds7

About 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

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 (PubChem CID 68565780) has the molecular formula C25H29Cl3FN5O2S and a molecular weight of 588.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[[(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
PubChem CID68565780
Molecular FormulaC25H29Cl3FN5O2S
Molecular Weight588.96 g/mol
Exact Mass587.11
IUPAC Name6-[[[(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
SMILESCOc1ccc2ncc(Cl)c(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1.Cl.Cl
InChIInChI=1S/C25H27ClFN5O2S.2ClH/c1-34-16-3-4-21-18(10-16)17(19(26)12-29-21)6-8-32-9-7-22(20(27)13-32)28-11-15-2-5-23-25(30-15)31-24(33)14-35-23;;/h2-5,10,12,20,22,28H,6-9,11,13-14H2,1H3,(H,30,31,33);2*1H/t20-,22+;;/m0../s1
InChIKeyVLHXTVQRPDCJNI-ULXOMSGMSA-N
XLogP4.92
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.96
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 163456326
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-[[[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
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
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-[[[(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-[[[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
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
7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
CID 10152299
6-[[[(1R,5R)-3-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 59130265
6-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 90644115

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2ncc(Cl)c(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is VLHXTVQRPDCJNI-ULXOMSGMSA-N. The full InChI is InChI=1S/C25H27ClFN5O2S.2ClH/c1-34-16-3-4-21-18(10-16)17(19(26)12-29-21)6-8-32-9-7-22(20(27)13-32)28-11-15-2-5-23-25(30-15)31-24(33)14-35-23;;/h2-5,10,12,20,22,28H,6-9,11,13-14H2,1H3,(H,30,31,33);2*1H/t20-,22+;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 588.96 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68565780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).