4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide

C25H31N3O4S — CID 22719578

IUPAC4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide
SMILESCOCCN(C)Cc1ccc(C(=O)Nc2nc3c(OC)ccc(C4CCOCC4)c3s2)cc1
InChIInChI=1S/C25H31N3O4S/c1-28(12-15-30-2)16-17-4-6-19(7-5-17)24(29)27-25-26-22-21(31-3)9-8-20(23(22)33-25)18-10-13-32-14-11-18/h4-9,18H,10-16H2,1-3H3,(H,26,27,29)
InChIKeyGNAQNLCXFXDKOX-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.53
Rot. Bonds9

About 4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide

4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 22719578) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide
PubChem CID22719578
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide
SMILESCOCCN(C)Cc1ccc(C(=O)Nc2nc3c(OC)ccc(C4CCOCC4)c3s2)cc1
InChIInChI=1S/C25H31N3O4S/c1-28(12-15-30-2)16-17-4-6-19(7-5-17)24(29)27-25-26-22-21(31-3)9-8-20(23(22)33-25)18-10-13-32-14-11-18/h4-9,18H,10-16H2,1-3H3,(H,26,27,29)
InChIKeyGNAQNLCXFXDKOX-UHFFFAOYSA-N
XLogP4.53
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-methoxyethyl(methyl)amino]methyl]-N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)benzamide
CID 22719581
4-[(dimethylamino)methyl]-N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]benzamide
CID 146624004
4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]benzamide
CID 22283209
4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 22719560
3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea
CID 11327203
N-[7-(2-amino-1,3-thiazol-4-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-[[2-methoxyethyl(methyl)amino]methyl]benzamide
CID 22283321
N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-2-(oxan-4-yl)acetamide
CID 11257802
2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
CID 22719561
4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide
CID 10173219
4-N-(2-hydroxyethyl)-1-N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-N-methylbenzene-1,4-dicarboxamide
CID 137474724
N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
CID 22719572
methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate
CID 86588849

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide (CID 22719578) is 4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide is COCCN(C)Cc1ccc(C(=O)Nc2nc3c(OC)ccc(C4CCOCC4)c3s2)cc1.
What is the InChIKey of 4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is GNAQNLCXFXDKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-28(12-15-30-2)16-17-4-6-19(7-5-17)24(29)27-25-26-22-21(31-3)9-8-20(23(22)33-25)18-10-13-32-14-11-18/h4-9,18H,10-16H2,1-3H3,(H,26,27,29).
What are the key properties of 4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide?
4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 469.61 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 22719578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).