4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide

C25H18F3N5O2S — CID 58829366

IUPAC4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
SMILESCNc1ncc2cc(-c3cc(C(=O)Nc4nc5ccc(OC(F)(F)F)cc5s4)ccc3C)ccc2n1
InChIInChI=1S/C25H18F3N5O2S/c1-13-3-4-15(10-18(13)14-5-7-19-16(9-14)12-30-23(29-2)31-19)22(34)33-24-32-20-8-6-17(11-21(20)36-24)35-25(26,27)28/h3-12H,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyZUPZAJPZFLTSOE-UHFFFAOYSA-N
MW509.51 g/mol
LogP6.41
Rot. Bonds5

About 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide

4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 58829366) has the molecular formula C25H18F3N5O2S and a molecular weight of 509.51 g/mol. Its IUPAC name is 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
PubChem CID58829366
Molecular FormulaC25H18F3N5O2S
Molecular Weight509.51 g/mol
Exact Mass509.11
IUPAC Name4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
SMILESCNc1ncc2cc(-c3cc(C(=O)Nc4nc5ccc(OC(F)(F)F)cc5s4)ccc3C)ccc2n1
InChIInChI=1S/C25H18F3N5O2S/c1-13-3-4-15(10-18(13)14-5-7-19-16(9-14)12-30-23(29-2)31-19)22(34)33-24-32-20-8-6-17(11-21(20)36-24)35-25(26,27)28/h3-12H,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyZUPZAJPZFLTSOE-UHFFFAOYSA-N
XLogP6.41
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide (CID 58829366) is 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide is CNc1ncc2cc(-c3cc(C(=O)Nc4nc5ccc(OC(F)(F)F)cc5s4)ccc3C)ccc2n1.
What is the InChIKey of 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is ZUPZAJPZFLTSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2S/c1-13-3-4-15(10-18(13)14-5-7-19-16(9-14)12-30-23(29-2)31-19)22(34)33-24-32-20-8-6-17(11-21(20)36-24)35-25(26,27)28/h3-12H,1-2H3,(H,29,30,31)(H,32,33,34).
What are the key properties of 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 509.51 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 58829366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).