6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one

C31H22F5N5O2S — CID 123140413

About 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one

6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one (PubChem CID 123140413) has the molecular formula C31H22F5N5O2S and a molecular weight of 623.61 g/mol. Its IUPAC name is 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one
• PubChem CID: 123140413
• Molecular Formula: C31H22F5N5O2S
• Molecular Weight: 623.61 g/mol
• Exact Mass: 623.14
• IUPAC Name: 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one
• SMILES: CCc1cc(F)cc(F)c1Cn1cnc(=O)c2cc(Oc3ncc(CNc4ccc5ncsc5c4)cc3C(F)(F)F)ccc21
• InChI: InChI=1S/C31H22F5N5O2S/c1-2-18-8-19(32)9-25(33)23(18)14-41-15-39-29(42)22-11-21(4-6-27(22)41)43-30-24(31(34,35)36)7-17(13-38-30)12-37-20-3-5-26-28(10-20)44-16-40-26/h3-11,13,15-16,37H,2,12,14H2,1H3
• InChIKey: NTGQBIVSKLNKRO-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.61
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one?

The IUPAC name of 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one (CID 123140413) is 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one.

What is the SMILES notation for 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one?

The canonical SMILES for 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one is CCc1cc(F)cc(F)c1Cn1cnc(=O)c2cc(Oc3ncc(CNc4ccc5ncsc5c4)cc3C(F)(F)F)ccc21.

What is the InChIKey of 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one?

The InChIKey is NTGQBIVSKLNKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F5N5O2S/c1-2-18-8-19(32)9-25(33)23(18)14-41-15-39-29(42)22-11-21(4-6-27(22)41)43-30-24(31(34,35)36)7-17(13-38-30)12-37-20-3-5-26-28(10-20)44-16-40-26/h3-11,13,15-16,37H,2,12,14H2,1H3.

What are the key properties of 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one?

6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one has a molecular weight of 623.61 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2-ethyl-4,6-difluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 123140413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).