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

C21H22FN3O3S — CID 10173219

IUPAC4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1ccc(N(C)C2CCOCC2)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C21H22FN3O3S/c1-25(15-9-11-28-12-10-15)16-7-8-17(27-2)18-19(16)29-21(23-18)24-20(26)13-3-5-14(22)6-4-13/h3-8,15H,9-12H2,1-2H3,(H,23,24,26)
InChIKeyDEUWBTQYOAXISE-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.31
Rot. Bonds5

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

4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 10173219) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide
PubChem CID10173219
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1ccc(N(C)C2CCOCC2)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C21H22FN3O3S/c1-25(15-9-11-28-12-10-15)16-7-8-17(27-2)18-19(16)29-21(23-18)24-20(26)13-3-5-14(22)6-4-13/h3-8,15H,9-12H2,1-2H3,(H,23,24,26)
InChIKeyDEUWBTQYOAXISE-UHFFFAOYSA-N
XLogP4.31
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[4-methoxy-7-(oxan-2-yl)-1,3-benzothiazol-2-yl]benzamide
CID 10172774
N-(7-acetamido-4-methoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 22283414
4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide
CID 22719578
N-(7-ethenyl-4-methoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 22283409
methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate
CID 86588849
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7172907
3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea
CID 11327203
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(dimethylamino)benzamide
CID 7590088
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192494
1-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 10172866
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea
CID 121082501
4-[[2-methoxyethyl(methyl)amino]methyl]-N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)benzamide
CID 22719581

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide (CID 10173219) is 4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide is COc1ccc(N(C)C2CCOCC2)c2sc(NC(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of 4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is DEUWBTQYOAXISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-25(15-9-11-28-12-10-15)16-7-8-17(27-2)18-19(16)29-21(23-18)24-20(26)13-3-5-14(22)6-4-13/h3-8,15H,9-12H2,1-2H3,(H,23,24,26).
What are the key properties of 4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide?
4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 415.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 10173219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).