1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile

C163H146N50S6 — CID 159595125

About 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile

1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile (PubChem CID 159595125) has the molecular formula C163H146N50S6 and a molecular weight of 2997.71 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile
• PubChem CID: 159595125
• Molecular Formula: C163H146N50S6
• Molecular Weight: 2997.71 g/mol
• Exact Mass: 2995.13
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile
• SMILES: Cc1cc(C)c(Nc2nc(N(c3nc4ccccc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2snc(C)c2C#N)c(C)c1.Cc1ccc(Nc2nc(Nc3ccc(C)cc3)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3cnccn3)c(C)c2C#N)cc1.Cc1ccc(Nc2nc(Nc3ccc(C)cc3)c(/N=N/c3nc(C)ns3)c(C)c2C#N)cc1.Cc1ccccc1Nc1nc(N(c2nc3ccccc3s2)c2ccccc2C)cc(C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2s1.Cc1cncnc1Nc1cc(C)c(/N=N/c2c(C#N)c(C)nn2-c2nc3ccccc3s2)c(Nc2ncncc2C)n1
• InChI: InChI=1S/C42H36N10S2.C36H34N8S2.C33H31N11.C28H23N13S.C24H22N8S/c1-25-15-7-9-17-29(25)44-38-36(48-49-39-28(24-43)37(42(4,5)6)50-52(39)41-46-31-19-11-14-22-34(31)54-41)27(3)23-35(47-38)51(32-20-12-8-16-26(32)2)40-45-30-18-10-13-21-33(30)53-40;1-19-13-21(3)31(22(4)14-19)40-34-32(41-42-35-27(18-37)26(8)43-46-35)23(5)17-30(39-34)44(33-24(6)15-20(2)16-25(33)7)36-38-28-11-9-10-12-29(28)45-36;1-20-7-11-23(12-8-20)38-30-25(17-34)22(3)28(31(40-30)39-24-13-9-21(2)10-14-24)41-42-32-26(18-35)29(33(4,5)6)43-44(32)27-19-36-15-16-37-27;1-15-9-22(35-24-16(2)11-30-13-32-24)36-26(37-25-17(3)12-31-14-33-25)23(15)38-39-27-19(10-29)18(4)40-41(27)28-34-20-7-5-6-8-21(20)42-28;1-14-5-9-18(10-6-14)27-22-20(13-25)16(3)21(30-31-24-26-17(4)32-33-24)23(29-22)28-19-11-7-15(2)8-12-19/h7-23H,1-6H3,(H,44,47);9-17H,1-8H3,(H,39,40);7-16,19H,1-6H3,(H2,38,39,40);5-9,11-14H,1-4H3,(H2,30,31,32,33,35,36,37);5-12H,1-4H3,(H2,27,28,29)/b49-48+;2*42-41+;39-38+;31-30+
• InChIKey: MKSUSMLIPBJOIH-XKEACBBDSA-N
• XLogP: 44.66
• TPSA: 654.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 56
• Rotatable Bonds: 35
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2997.71
LogP ≤ 5	44.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile (CID 159595125) is 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile is Cc1cc(C)c(Nc2nc(N(c3nc4ccccc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2snc(C)c2C#N)c(C)c1.Cc1ccc(Nc2nc(Nc3ccc(C)cc3)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3cnccn3)c(C)c2C#N)cc1.Cc1ccc(Nc2nc(Nc3ccc(C)cc3)c(/N=N/c3nc(C)ns3)c(C)c2C#N)cc1.Cc1ccccc1Nc1nc(N(c2nc3ccccc3s2)c2ccccc2C)cc(C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2s1.Cc1cncnc1Nc1cc(C)c(/N=N/c2c(C#N)c(C)nn2-c2nc3ccccc3s2)c(Nc2ncncc2C)n1.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile?

The InChIKey is MKSUSMLIPBJOIH-XKEACBBDSA-N. The full InChI is InChI=1S/C42H36N10S2.C36H34N8S2.C33H31N11.C28H23N13S.C24H22N8S/c1-25-15-7-9-17-29(25)44-38-36(48-49-39-28(24-43)37(42(4,5)6)50-52(39)41-46-31-19-11-14-22-34(31)54-41)27(3)23-35(47-38)51(32-20-12-8-16-26(32)2)40-45-30-18-10-13-21-33(30)53-40;1-19-13-21(3)31(22(4)14-19)40-34-32(41-42-35-27(18-37)26(8)43-46-35)23(5)17-30(39-34)44(33-24(6)15-20(2)16-25(33)7)36-38-28-11-9-10-12-29(28)45-36;1-20-7-11-23(12-8-20)38-30-25(17-34)22(3)28(31(40-30)39-24-13-9-21(2)10-14-24)41-42-32-26(18-35)29(33(4,5)6)43-44(32)27-19-36-15-16-37-27;1-15-9-22(35-24-16(2)11-30-13-32-24)36-26(37-25-17(3)12-31-14-33-25)23(15)38-39-27-19(10-29)18(4)40-41(27)28-34-20-7-5-6-8-21(20)42-28;1-14-5-9-18(10-6-14)27-22-20(13-25)16(3)21(30-31-24-26-17(4)32-33-24)23(29-22)28-19-11-7-15(2)8-12-19/h7-23H,1-6H3,(H,44,47);9-17H,1-8H3,(H,39,40);7-16,19H,1-6H3,(H2,38,39,40);5-9,11-14H,1-4H3,(H2,30,31,32,33,35,36,37);5-12H,1-4H3,(H2,27,28,29)/b49-48+;2*42-41+;39-38+;31-30+.

What are the key properties of 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile?

1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile has a molecular weight of 2997.71 g/mol, XLogP of 44.66, 35 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2-methylanilino]-4-methyl-2-(2-methylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-methyl-5-[[4-methyl-2,6-bis[(5-methylpyrimidin-4-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;5-[(3-tert-butyl-4-cyano-1-pyrazin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;4-methyl-2,6-bis(4-methylanilino)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 159595125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).