6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C25H27F3N6O3S — CID 10239701

IUPAC6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)C[C@H]3C(F)(F)F)c2n1
InChIInChI=1S/C25H27F3N6O3S/c1-37-22-5-3-17-23(33-22)16(6-8-29-17)18(35)12-34-9-7-14(10-20(34)25(26,27)28)30-11-15-2-4-19-24(31-15)32-21(36)13-38-19/h2-6,8,14,18,20,30,35H,7,9-13H2,1H3,(H,31,32,36)/t14-,18+,20+/m1/s1
InChIKeyJXKSCJCNCVPHNT-WNYOCNMUSA-N
MW548.59 g/mol
LogP3.30
Rot. Bonds7

About 6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 10239701) has the molecular formula C25H27F3N6O3S and a molecular weight of 548.59 g/mol. Its IUPAC name is 6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
PubChem CID10239701
Molecular FormulaC25H27F3N6O3S
Molecular Weight548.59 g/mol
Exact Mass548.18
IUPAC Name6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)C[C@H]3C(F)(F)F)c2n1
InChIInChI=1S/C25H27F3N6O3S/c1-37-22-5-3-17-23(33-22)16(6-8-29-17)18(35)12-34-9-7-14(10-20(34)25(26,27)28)30-11-15-2-4-19-24(31-15)32-21(36)13-38-19/h2-6,8,14,18,20,30,35H,7,9-13H2,1H3,(H,31,32,36)/t14-,18+,20+/m1/s1
InChIKeyJXKSCJCNCVPHNT-WNYOCNMUSA-N
XLogP3.30
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 10239701) is 6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is COc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)C[C@H]3C(F)(F)F)c2n1.
What is the InChIKey of 6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is JXKSCJCNCVPHNT-WNYOCNMUSA-N. The full InChI is InChI=1S/C25H27F3N6O3S/c1-37-22-5-3-17-23(33-22)16(6-8-29-17)18(35)12-34-9-7-14(10-20(34)25(26,27)28)30-11-15-2-4-19-24(31-15)32-21(36)13-38-19/h2-6,8,14,18,20,30,35H,7,9-13H2,1H3,(H,31,32,36)/t14-,18+,20+/m1/s1.
What are the key properties of 6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 548.59 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(2S,4R)-1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 10239701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).