6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C24H25Cl2N5OS — CID 10348121

IUPAC6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CSc2ccc(CNC3CCN(CCc4c(Cl)cnc5ccc(Cl)cc45)CC3)nc2N1
InChIInChI=1S/C24H25Cl2N5OS/c25-15-1-3-21-19(11-15)18(20(26)13-28-21)7-10-31-8-5-16(6-9-31)27-12-17-2-4-22-24(29-17)30-23(32)14-33-22/h1-4,11,13,16,27H,5-10,12,14H2,(H,29,30,32)
InChIKeyPPXYXQNTXLTOTB-UHFFFAOYSA-N
MW502.47 g/mol
LogP4.78
Rot. Bonds6

About 6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 10348121) has the molecular formula C24H25Cl2N5OS and a molecular weight of 502.47 g/mol. Its IUPAC name is 6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
PubChem CID10348121
Molecular FormulaC24H25Cl2N5OS
Molecular Weight502.47 g/mol
Exact Mass501.12
IUPAC Name6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CSc2ccc(CNC3CCN(CCc4c(Cl)cnc5ccc(Cl)cc45)CC3)nc2N1
InChIInChI=1S/C24H25Cl2N5OS/c25-15-1-3-21-19(11-15)18(20(26)13-28-21)7-10-31-8-5-16(6-9-31)27-12-17-2-4-22-24(29-17)30-23(32)14-33-22/h1-4,11,13,16,27H,5-10,12,14H2,(H,29,30,32)
InChIKeyPPXYXQNTXLTOTB-UHFFFAOYSA-N
XLogP4.78
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 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) is 6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is O=C1CSc2ccc(CNC3CCN(CCc4c(Cl)cnc5ccc(Cl)cc45)CC3)nc2N1.
What is the InChIKey of 6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is PPXYXQNTXLTOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5OS/c25-15-1-3-21-19(11-15)18(20(26)13-28-21)7-10-31-8-5-16(6-9-31)27-12-17-2-4-22-24(29-17)30-23(32)14-33-22/h1-4,11,13,16,27H,5-10,12,14H2,(H,29,30,32).
What are the key properties of 6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 502.47 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 10348121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).