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

C102H86F2N12O9S3 — CID 158226378

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;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
SMILESCc1cnc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)cc2)o1.Cn1ccc2cc(-c3ccc(CN4Cc5cccnc5C4=O)c(F)c3)ccc21.Cn1ncc2ccc(-c3ccc(CN4Cc5cccnc5C4=O)c(F)c3)cc21.O=S1(=O)c2ccccc2CN1Cc1ccc(-n2cccc2)cc1.O=S1(=O)c2ccccc2CN1Cc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C23H18FN3O.C22H17FN4O.C21H19NO2S.C18H16N2O3S.C18H16N2O2S/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;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;21-23(22)18-6-2-1-5-16(18)14-20(23)13-15-7-9-17(10-8-15)19-11-3-4-12-19/h2-12H,13-14H2,1H3;2-11H,12-13H2,1H3;1-13H,14-16H2;2-10H,11-12H2,1H3;1-12H,13-14H2
InChIKeyGDVROECASSWMBK-UHFFFAOYSA-N
MW1758.08 g/mol
LogP18.98
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;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

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 (PubChem CID 158226378) has the molecular formula C102H86F2N12O9S3 and a molecular weight of 1758.08 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;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.

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;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
PubChem CID158226378
Molecular FormulaC102H86F2N12O9S3
Molecular Weight1758.08 g/mol
Exact Mass1756.58
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;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
SMILESCc1cnc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)cc2)o1.Cn1ccc2cc(-c3ccc(CN4Cc5cccnc5C4=O)c(F)c3)ccc21.Cn1ncc2ccc(-c3ccc(CN4Cc5cccnc5C4=O)c(F)c3)cc21.O=S1(=O)c2ccccc2CN1Cc1ccc(-n2cccc2)cc1.O=S1(=O)c2ccccc2CN1Cc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C23H18FN3O.C22H17FN4O.C21H19NO2S.C18H16N2O3S.C18H16N2O2S/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;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;21-23(22)18-6-2-1-5-16(18)14-20(23)13-15-7-9-17(10-8-15)19-11-3-4-12-19/h2-12H,13-14H2,1H3;2-11H,12-13H2,1H3;1-13H,14-16H2;2-10H,11-12H2,1H3;1-12H,13-14H2
InChIKeyGDVROECASSWMBK-UHFFFAOYSA-N
XLogP18.98
TPSA232.25 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001758.08
LogP ≤ 518.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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;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 with MolForge

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Related Compounds

1-Benzenesulfonyl-2-(2,6-difluoro-phenyl)-5-(2-methyl-5-oxazol-2-yl-2H-pyrazol-3-yl)-1H-indole
CID 58200629
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
2,4-Difluoro-N-[5-[4-{5-[(8aS)-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl]-1,3,4-oxadiazol-2-yl}-1-(phenylsulfonyl)-1H-indazol-6-yl]-2-(methyloxy)-3-pyridinyl]benzenesulfonamide
CID 66691560
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
N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 68058305
N-[5-[1-(benzenesulfonyl)-4-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 138710286
N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonylindazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 144342627
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
N-[5-[1-(benzenesulfonyl)-4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methyl-3-pyridinyl]methanesulfonamide
CID 89657861

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;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?
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;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) 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;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.
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;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?
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;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 is Cc1cnc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)cc2)o1.Cn1ccc2cc(-c3ccc(CN4Cc5cccnc5C4=O)c(F)c3)ccc21.Cn1ncc2ccc(-c3ccc(CN4Cc5cccnc5C4=O)c(F)c3)cc21.O=S1(=O)c2ccccc2CN1Cc1ccc(-n2cccc2)cc1.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;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?
The InChIKey is GDVROECASSWMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O.C22H17FN4O.C21H19NO2S.C18H16N2O3S.C18H16N2O2S/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;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;21-23(22)18-6-2-1-5-16(18)14-20(23)13-15-7-9-17(10-8-15)19-11-3-4-12-19/h2-12H,13-14H2,1H3;2-11H,12-13H2,1H3;1-13H,14-16H2;2-10H,11-12H2,1H3;1-12H,13-14H2.
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;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?
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 has a molecular weight of 1758.08 g/mol, XLogP of 18.98, 16 rotatable bonds, 0 hydrogen bond donors, and 16 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;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 is sourced from PubChem (CID 158226378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).