4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one

C25H22N4O2S — CID 142667723

IUPAC4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one
SMILESCN1C(=O)CSc2c(NCc3cccc(OCc4ncc5ccccc5n4)c3)cccc21
InChIInChI=1S/C25H22N4O2S/c1-29-22-11-5-10-21(25(22)32-16-24(29)30)26-13-17-6-4-8-19(12-17)31-15-23-27-14-18-7-2-3-9-20(18)28-23/h2-12,14,26H,13,15-16H2,1H3
InChIKeyZGXHJFYRWFTLSH-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.89
Rot. Bonds6

About 4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one

4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one (PubChem CID 142667723) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one
PubChem CID142667723
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one
SMILESCN1C(=O)CSc2c(NCc3cccc(OCc4ncc5ccccc5n4)c3)cccc21
InChIInChI=1S/C25H22N4O2S/c1-29-22-11-5-10-21(25(22)32-16-24(29)30)26-13-17-6-4-8-19(12-17)31-15-23-27-14-18-7-2-3-9-20(18)28-23/h2-12,14,26H,13,15-16H2,1H3
InChIKeyZGXHJFYRWFTLSH-UHFFFAOYSA-N
XLogP4.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one?
The IUPAC name of 4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one (CID 142667723) is 4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one is CN1C(=O)CSc2c(NCc3cccc(OCc4ncc5ccccc5n4)c3)cccc21.
What is the InChIKey of 4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one?
The InChIKey is ZGXHJFYRWFTLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-29-22-11-5-10-21(25(22)32-16-24(29)30)26-13-17-6-4-8-19(12-17)31-15-23-27-14-18-7-2-3-9-20(18)28-23/h2-12,14,26H,13,15-16H2,1H3.
What are the key properties of 4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one?
4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one has a molecular weight of 442.54 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-[[3-(quinazolin-2-ylmethoxy)phenyl]methylamino]-1,4-benzothiazin-3-one is sourced from PubChem (CID 142667723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).