2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide

C106H88F2N14O8S2 — CID 160604569

IUPAC2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESCc1cnc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)cc2)o1.Cn1cc2cc(-c3ccc(CN4Cc5ncccc5C4=O)cc3)ccc2n1.Cn1ccc2cc(-c3ccc(CN4Cc5cccnc5C4=O)c(F)c3)ccc21.Cn1ncc2ccc(-c3ccc(CN4Cc5cccnc5C4=O)c(F)c3)cc21.O=S1(=O)c2ccccc2CN1Cc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C23H18FN3O.C22H17FN4O.C22H18N4O.C21H19NO2S.C18H16N2O3S/c1-26-10-8-17-11-15(6-7-21(17)26)16-4-5-18(20(24)12-16)13-27-14-19-3-2-9-25-22(19)23(27)28;1-26-20-10-15(4-6-16(20)11-25-26)14-5-7-17(19(23)9-14)12-27-13-18-3-2-8-24-21(18)22(27)28;1-25-13-18-11-17(8-9-20(18)24-25)16-6-4-15(5-7-16)12-26-14-21-19(22(26)27)3-2-10-23-21;23-25(24)21-9-5-4-8-20(21)16-22(25)15-19-12-10-18(11-13-19)14-17-6-2-1-3-7-17;1-13-10-19-18(23-13)15-8-6-14(7-9-15)11-20-12-16-4-2-3-5-17(16)24(20,21)22/h2-12H,13-14H2,1H3;2-11H,12-13H2,1H3;2-11,13H,12,14H2,1H3;1-13H,14-16H2;2-10H,11-12H2,1H3
InChIKeyRESBWLWGMOADBY-UHFFFAOYSA-N
MW1788.09 g/mol
LogP19.59
Rot. Bonds16

About 2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide

2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 160604569) has the molecular formula C106H88F2N14O8S2 and a molecular weight of 1788.09 g/mol. Its IUPAC name is 2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID160604569
Molecular FormulaC106H88F2N14O8S2
Molecular Weight1788.09 g/mol
Exact Mass1786.63
IUPAC Name2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESCc1cnc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)cc2)o1.Cn1cc2cc(-c3ccc(CN4Cc5ncccc5C4=O)cc3)ccc2n1.Cn1ccc2cc(-c3ccc(CN4Cc5cccnc5C4=O)c(F)c3)ccc21.Cn1ncc2ccc(-c3ccc(CN4Cc5cccnc5C4=O)c(F)c3)cc21.O=S1(=O)c2ccccc2CN1Cc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C23H18FN3O.C22H17FN4O.C22H18N4O.C21H19NO2S.C18H16N2O3S/c1-26-10-8-17-11-15(6-7-21(17)26)16-4-5-18(20(24)12-16)13-27-14-19-3-2-9-25-22(19)23(27)28;1-26-20-10-15(4-6-16(20)11-25-26)14-5-7-17(19(23)9-14)12-27-13-18-3-2-8-24-21(18)22(27)28;1-25-13-18-11-17(8-9-20(18)24-25)16-6-4-15(5-7-16)12-26-14-21-19(22(26)27)3-2-10-23-21;23-25(24)21-9-5-4-8-20(21)16-22(25)15-19-12-10-18(11-13-19)14-17-6-2-1-3-7-17;1-13-10-19-18(23-13)15-8-6-14(7-9-15)11-20-12-16-4-2-3-5-17(16)24(20,21)22/h2-12H,13-14H2,1H3;2-11H,12-13H2,1H3;2-11,13H,12,14H2,1H3;1-13H,14-16H2;2-10H,11-12H2,1H3
InChIKeyRESBWLWGMOADBY-UHFFFAOYSA-N
XLogP19.59
TPSA240.96 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.09
LogP ≤ 519.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide with MolForge

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Related Compounds

2,4-Difluoro-N-[5-[4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1-(phenylsulfonyl)-1H-indazol-6-yl]-2-(methyloxy)-3-pyridinyl]benzenesulfonamide
CID 59564709
N-[5-[4-(5-{[(2R,6S)-2,6-Dimethyl-4-morpholinyl]methyl}-1,3-oxazol-2-yl)-1-(phenylsulfonyl)-1H-indazol-6-yl]-2-(methyloxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 59564711
N-[5-[1-(benzenesulfonyl)-4-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 66693934
2-[(1R,5R,6R)-3-[2-[[5-[5-[(1S,5S,6S)-6-(1,3-benzoxazol-2-yl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazol-1-yl]-2-fluorophenyl]methyl]triazol-4-yl]sulfonyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole
CID 169986735
2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole
CID 170051463
2-(6-(1H-indol-4-yl)-1-(phenylsulfonyl)-1H-indazol-4-yl)-5-((4-isopropylpiperazin-1-yl)methyl)oxazole
CID 66695755
2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 158226378
6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 158598049
1-(benzenesulfonyl)-2-propan-2-ylindole;1-benzyl-5-methyl-3-propan-2-ylpyrazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1-(2-phenylethyl)indole;6-tert-butyl-1,3,3-trimethylindol-2-one;1-(3,3-dimethylbut-1-en-2-yl)-4-methoxybenzene;N,N-dimethyl-4-propan-2-ylaniline;1-isoquinolin-1-yl-3-methylbutan-2-one;2-methoxy-5-propan-2-ylpyridine;1-methyl-4-[(E)-3-methylbut-1-enyl]pyrazole;[(Z)-4-methylpent-2-en-2-yl]benzene;(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methanone;2-methyl-1-propan-2-yloxypropane;propan-2-yloxymethylbenzene;2-(propan-2-yloxymethyl)pyridine
CID 160993414
2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(2-ethylpyrimidin-5-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 161378980
2-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-1,3-oxazole;2-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-6-yl]-1,3-oxazole;4-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylaniline
CID 161922774
2-[3-(2,6-Dimethyl-4-phenylphenyl)benzene-6-id-1-yl]pyridine;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);2-phenyl-5-(4-phenylphenyl)-1,3-oxazole;tris(1-phenyl-4-(4-phenylphenyl)pyrazole);4-phenyl-2-phenylpyridine;9-phenyl-2-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;tris(rhodium(3+))
CID 161985003

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide (CID 160604569) is 2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide is Cc1cnc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)cc2)o1.Cn1cc2cc(-c3ccc(CN4Cc5ncccc5C4=O)cc3)ccc2n1.Cn1ccc2cc(-c3ccc(CN4Cc5cccnc5C4=O)c(F)c3)ccc21.Cn1ncc2ccc(-c3ccc(CN4Cc5cccnc5C4=O)c(F)c3)cc21.O=S1(=O)c2ccccc2CN1Cc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is RESBWLWGMOADBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O.C22H17FN4O.C22H18N4O.C21H19NO2S.C18H16N2O3S/c1-26-10-8-17-11-15(6-7-21(17)26)16-4-5-18(20(24)12-16)13-27-14-19-3-2-9-25-22(19)23(27)28;1-26-20-10-15(4-6-16(20)11-25-26)14-5-7-17(19(23)9-14)12-27-13-18-3-2-8-24-21(18)22(27)28;1-25-13-18-11-17(8-9-20(18)24-25)16-6-4-15(5-7-16)12-26-14-21-19(22(26)27)3-2-10-23-21;23-25(24)21-9-5-4-8-20(21)16-22(25)15-19-12-10-18(11-13-19)14-17-6-2-1-3-7-17;1-13-10-19-18(23-13)15-8-6-14(7-9-15)11-20-12-16-4-2-3-5-17(16)24(20,21)22/h2-12H,13-14H2,1H3;2-11H,12-13H2,1H3;2-11,13H,12,14H2,1H3;1-13H,14-16H2;2-10H,11-12H2,1H3.
What are the key properties of 2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide?
2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 1788.09 g/mol, XLogP of 19.59, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 160604569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).