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

C22H19FN4O2S — CID 22736983

IUPAC4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1ccc(N(C)Cc2ccccn2)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C22H19FN4O2S/c1-27(13-16-5-3-4-12-24-16)17-10-11-18(29-2)19-20(17)30-22(25-19)26-21(28)14-6-8-15(23)9-7-14/h3-12H,13H2,1-2H3,(H,25,26,28)
InChIKeyZGBVYKHHTDMWSJ-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.73
Rot. Bonds6

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

4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 22736983) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide
PubChem CID22736983
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1ccc(N(C)Cc2ccccn2)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C22H19FN4O2S/c1-27(13-16-5-3-4-12-24-16)17-10-11-18(29-2)19-20(17)30-22(25-19)26-21(28)14-6-8-15(23)9-7-14/h3-12H,13H2,1-2H3,(H,25,26,28)
InChIKeyZGBVYKHHTDMWSJ-UHFFFAOYSA-N
XLogP4.73
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide (CID 22736983) is 4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide is COc1ccc(N(C)Cc2ccccn2)c2sc(NC(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of 4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is ZGBVYKHHTDMWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-27(13-16-5-3-4-12-24-16)17-10-11-18(29-2)19-20(17)30-22(25-19)26-21(28)14-6-8-15(23)9-7-14/h3-12H,13H2,1-2H3,(H,25,26,28).
What are the key properties of 4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide?
4-fluoro-N-[4-methoxy-7-[methyl(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 422.49 g/mol, XLogP of 4.73, 6 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(pyridin-2-ylmethyl)amino]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 22736983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).