6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C25H20F2N4OS — CID 10095879

IUPAC6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CSc2ccc(CNCCc3ccc(-c4ccnc5c(F)cc(F)cc45)cc3)nc2N1
InChIInChI=1S/C25H20F2N4OS/c26-17-11-20-19(8-10-29-24(20)21(27)12-17)16-3-1-15(2-4-16)7-9-28-13-18-5-6-22-25(30-18)31-23(32)14-33-22/h1-6,8,10-12,28H,7,9,13-14H2,(H,30,31,32)
InChIKeySPAYKZKGGUUCQE-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.95
Rot. Bonds6

About 6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 10095879) has the molecular formula C25H20F2N4OS and a molecular weight of 462.53 g/mol. Its IUPAC name is 6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
PubChem CID10095879
Molecular FormulaC25H20F2N4OS
Molecular Weight462.53 g/mol
Exact Mass462.13
IUPAC Name6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CSc2ccc(CNCCc3ccc(-c4ccnc5c(F)cc(F)cc45)cc3)nc2N1
InChIInChI=1S/C25H20F2N4OS/c26-17-11-20-19(8-10-29-24(20)21(27)12-17)16-3-1-15(2-4-16)7-9-28-13-18-5-6-22-25(30-18)31-23(32)14-33-22/h1-6,8,10-12,28H,7,9,13-14H2,(H,30,31,32)
InChIKeySPAYKZKGGUUCQE-UHFFFAOYSA-N
XLogP4.95
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 10095879) is 6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is O=C1CSc2ccc(CNCCc3ccc(-c4ccnc5c(F)cc(F)cc45)cc3)nc2N1.
What is the InChIKey of 6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is SPAYKZKGGUUCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4OS/c26-17-11-20-19(8-10-29-24(20)21(27)12-17)16-3-1-15(2-4-16)7-9-28-13-18-5-6-22-25(30-18)31-23(32)14-33-22/h1-6,8,10-12,28H,7,9,13-14H2,(H,30,31,32).
What are the key properties of 6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 462.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 10095879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).