N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole

C126H109N11OS3 — CID 157243575

About N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole

N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole (PubChem CID 157243575) has the molecular formula C126H109N11OS3 and a molecular weight of 1889.53 g/mol. Its IUPAC name is N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole
• PubChem CID: 157243575
• Molecular Formula: C126H109N11OS3
• Molecular Weight: 1889.53 g/mol
• Exact Mass: 1887.80
• IUPAC Name: N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole
• SMILES: COc1ccc(-n2c(-c3ccc(N4CCCCC4)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c(-c4cc5c6c(c4)CCCN6CCC5)c(-c4nc5ccccc5s4)c4ccccc43)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c(-c4ccc(N5CCCCC5)cc4)c(-c4nc5ccccc5s4)c4ccccc43)cc2)cc1
• InChI: InChI=1S/C47H40N4S.C46H40N4S.C33H29N3OS/c1-31-15-19-36(20-16-31)50(37-21-17-32(2)18-22-37)38-23-25-39(26-24-38)51-42-13-5-3-11-40(42)44(47-48-41-12-4-6-14-43(41)52-47)46(51)35-29-33-9-7-27-49-28-8-10-34(30-35)45(33)49;1-32-14-20-36(21-15-32)49(37-22-16-33(2)17-23-37)38-26-28-39(29-27-38)50-42-12-6-4-10-40(42)44(46-47-41-11-5-7-13-43(41)51-46)45(50)34-18-24-35(25-19-34)48-30-8-3-9-31-48;1-37-26-19-17-25(18-20-26)36-29-11-5-3-9-27(29)31(33-34-28-10-4-6-12-30(28)38-33)32(36)23-13-15-24(16-14-23)35-21-7-2-8-22-35/h3-6,11-26,29-30H,7-10,27-28H2,1-2H3;4-7,10-29H,3,8-9,30-31H2,1-2H3;3-6,9-20H,2,7-8,21-22H2,1H3
• InChIKey: AVMMGAMUXVWFMG-UHFFFAOYSA-N
• XLogP: 33.58
• TPSA: 78.89 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1889.53
LogP ≤ 5	33.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole?

The IUPAC name of N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole (CID 157243575) is N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole.

What is the SMILES notation for N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole?

The canonical SMILES for N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole is COc1ccc(-n2c(-c3ccc(N4CCCCC4)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c(-c4cc5c6c(c4)CCCN6CCC5)c(-c4nc5ccccc5s4)c4ccccc43)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c(-c4ccc(N5CCCCC5)cc4)c(-c4nc5ccccc5s4)c4ccccc43)cc2)cc1.

What is the InChIKey of N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole?

The InChIKey is AVMMGAMUXVWFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N4S.C46H40N4S.C33H29N3OS/c1-31-15-19-36(20-16-31)50(37-21-17-32(2)18-22-37)38-23-25-39(26-24-38)51-42-13-5-3-11-40(42)44(47-48-41-12-4-6-14-43(41)52-47)46(51)35-29-33-9-7-27-49-28-8-10-34(30-35)45(33)49;1-32-14-20-36(21-15-32)49(37-22-16-33(2)17-23-37)38-26-28-39(29-27-38)50-42-12-6-4-10-40(42)44(46-47-41-11-5-7-13-43(41)51-46)45(50)34-18-24-35(25-19-34)48-30-8-3-9-31-48;1-37-26-19-17-25(18-20-26)36-29-11-5-3-9-27(29)31(33-34-28-10-4-6-12-30(28)38-33)32(36)23-13-15-24(16-14-23)35-21-7-2-8-22-35/h3-6,11-26,29-30H,7-10,27-28H2,1-2H3;4-7,10-29H,3,8-9,30-31H2,1-2H3;3-6,9-20H,2,7-8,21-22H2,1H3.

What are the key properties of N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole?

N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole has a molecular weight of 1889.53 g/mol, XLogP of 33.58, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 157243575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).