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

C29H17F6N5O2S — CID 88906787

IUPAC6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(CNc4ccc5ncsc5c4)cc3C(F)(F)F)cc12
InChIInChI=1S/C29H17F6N5O2S/c30-16-6-22(31)20(23(32)7-16)12-40-13-38-27(41)19-9-18(2-4-25(19)40)42-28-21(29(33,34)35)5-15(11-37-28)10-36-17-1-3-24-26(8-17)43-14-39-24/h1-9,11,13-14,36H,10,12H2
InChIKeyIYBMCSZWMPUEOZ-UHFFFAOYSA-N
MW613.54 g/mol
LogP7.29
Rot. Bonds7

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

6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (PubChem CID 88906787) has the molecular formula C29H17F6N5O2S and a molecular weight of 613.54 g/mol. Its IUPAC name is 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
PubChem CID88906787
Molecular FormulaC29H17F6N5O2S
Molecular Weight613.54 g/mol
Exact Mass613.10
IUPAC Name6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(CNc4ccc5ncsc5c4)cc3C(F)(F)F)cc12
InChIInChI=1S/C29H17F6N5O2S/c30-16-6-22(31)20(23(32)7-16)12-40-13-38-27(41)19-9-18(2-4-25(19)40)42-28-21(29(33,34)35)5-15(11-37-28)10-36-17-1-3-24-26(8-17)43-14-39-24/h1-9,11,13-14,36H,10,12H2
InChIKeyIYBMCSZWMPUEOZ-UHFFFAOYSA-N
XLogP7.29
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-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

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
N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide
CID 58601675
N-pyridin-2-yl-2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazole-4-carboxamide
CID 69087324
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
6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 135352356
6-(1,3-Benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 135352357
6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one
CID 135352383
6-(1,3-Benzothiazol-6-yloxy)-3-[[1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one
CID 135352385
6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one
CID 135352391
6-(1,3-Benzothiazol-6-yloxy)-3-[[1-(2-fluoroethyl)piperidin-3-yl]methyl]-2-(2-fluorophenyl)quinazolin-4-one
CID 135352393
6-(1,3-benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methyl]quinazolin-4-one
CID 135352394
6-(1,3-Benzothiazol-6-yloxy)-2-(2-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
CID 135352395

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (CID 88906787) is 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(CNc4ccc5ncsc5c4)cc3C(F)(F)F)cc12.
What is the InChIKey of 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The InChIKey is IYBMCSZWMPUEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F6N5O2S/c30-16-6-22(31)20(23(32)7-16)12-40-13-38-27(41)19-9-18(2-4-25(19)40)42-28-21(29(33,34)35)5-15(11-37-28)10-36-17-1-3-24-26(8-17)43-14-39-24/h1-9,11,13-14,36H,10,12H2.
What are the key properties of 6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
6-[[5-[(1,3-benzothiazol-6-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one has a molecular weight of 613.54 g/mol, XLogP of 7.29, 7 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-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 88906787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).