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

C30H18F6N4O2S — CID 58439380

IUPAC6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(CCc4ccc5ncsc5c4)cc3C(F)(F)F)cc12
InChIInChI=1S/C30H18F6N4O2S/c31-18-9-23(32)21(24(33)10-18)13-40-14-38-28(41)20-11-19(4-6-26(20)40)42-29-22(30(34,35)36)7-17(12-37-29)2-1-16-3-5-25-27(8-16)43-15-39-25/h3-12,14-15H,1-2,13H2
InChIKeyLJFKDLYAJYHZGN-UHFFFAOYSA-N
MW612.56 g/mol
LogP7.46
Rot. Bonds7

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

6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (PubChem CID 58439380) has the molecular formula C30H18F6N4O2S and a molecular weight of 612.56 g/mol. Its IUPAC name is 6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
PubChem CID58439380
Molecular FormulaC30H18F6N4O2S
Molecular Weight612.56 g/mol
Exact Mass612.11
IUPAC Name6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(CCc4ccc5ncsc5c4)cc3C(F)(F)F)cc12
InChIInChI=1S/C30H18F6N4O2S/c31-18-9-23(32)21(24(33)10-18)13-40-14-38-28(41)20-11-19(4-6-26(20)40)42-29-22(30(34,35)36)7-17(12-37-29)2-1-16-3-5-25-27(8-16)43-15-39-25/h3-12,14-15H,1-2,13H2
InChIKeyLJFKDLYAJYHZGN-UHFFFAOYSA-N
XLogP7.46
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.56
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 158618148
6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one
CID 58439316
ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 58439720
6-pyridin-3-yloxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439222
6-(1,3-thiazol-2-yloxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439323
6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 71713341
6-[(5-amino-2-pyridinyl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439521
6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carboxylic acid
CID 58439464
6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde
CID 58439664
3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-2-(trifluoromethyl)benzamide
CID 71581438
1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439252
benzyl 2-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-oxoquinazolin-6-yl]oxy-3-(trifluoromethyl)benzoate
CID 123907237

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (CID 58439380) is 6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(CCc4ccc5ncsc5c4)cc3C(F)(F)F)cc12.
What is the InChIKey of 6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The InChIKey is LJFKDLYAJYHZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F6N4O2S/c31-18-9-23(32)21(24(33)10-18)13-40-14-38-28(41)20-11-19(4-6-26(20)40)42-29-22(30(34,35)36)7-17(12-37-29)2-1-16-3-5-25-27(8-16)43-15-39-25/h3-12,14-15H,1-2,13H2.
What are the key properties of 6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one has a molecular weight of 612.56 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 58439380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).