N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide

C82H101N11O3S3 — CID 23569765

About N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide

N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide (PubChem CID 23569765) has the molecular formula C82H101N11O3S3 and a molecular weight of 1384.98 g/mol. Its IUPAC name is N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 23569765
• Molecular Formula: C82H101N11O3S3
• Molecular Weight: 1384.98 g/mol
• Exact Mass: 1383.73
• IUPAC Name: N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide
• SMILES: CCC(C)(C)c1ccc(Cc2ccc3nc(-n4nc(C(C)(C)C)c(C#N)c4/N=N/c4c(C)cc(N(c5nc6ccc(S(=O)(=O)NCCCOc7ccc(C(C)(C)CC)cc7C(C)(C)CC)cc6s5)c5c(C)cc(C)cc5C)nc4Nc4c(C)cc(C)cc4C)sc3c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C82H101N11O3S3/c1-23-79(15,16)58-30-29-57(62(45-58)81(19,20)25-3)43-56-28-33-64-67(44-56)98-77(86-64)93-75(61(48-83)73(91-93)78(12,13)14)90-89-71-53(9)42-69(87-74(71)88-70-51(7)38-49(5)39-52(70)8)92(72-54(10)40-50(6)41-55(72)11)76-85-65-34-32-60(47-68(65)97-76)99(94,95)84-36-27-37-96-66-35-31-59(80(17,18)24-2)46-63(66)82(21,22)26-4/h28-35,38-42,44-47,84H,23-27,36-37,43H2,1-22H3,(H,87,88)/b90-89+
• InChIKey: VAZCXINDJFBSLN-ZOKRJXCSSA-N
• XLogP: 22.53
• TPSA: 175.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.98
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide (CID 23569765) is N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide is CCC(C)(C)c1ccc(Cc2ccc3nc(-n4nc(C(C)(C)C)c(C#N)c4/N=N/c4c(C)cc(N(c5nc6ccc(S(=O)(=O)NCCCOc7ccc(C(C)(C)CC)cc7C(C)(C)CC)cc6s5)c5c(C)cc(C)cc5C)nc4Nc4c(C)cc(C)cc4C)sc3c2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide?

The InChIKey is VAZCXINDJFBSLN-ZOKRJXCSSA-N. The full InChI is InChI=1S/C82H101N11O3S3/c1-23-79(15,16)58-30-29-57(62(45-58)81(19,20)25-3)43-56-28-33-64-67(44-56)98-77(86-64)93-75(61(48-83)73(91-93)78(12,13)14)90-89-71-53(9)42-69(87-74(71)88-70-51(7)38-49(5)39-52(70)8)92(72-54(10)40-50(6)41-55(72)11)76-85-65-34-32-60(47-68(65)97-76)99(94,95)84-36-27-37-96-66-35-31-59(80(17,18)24-2)46-63(66)82(21,22)26-4/h28-35,38-42,44-47,84H,23-27,36-37,43H2,1-22H3,(H,87,88)/b90-89+.

What are the key properties of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide?

N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 1384.98 g/mol, XLogP of 22.53, 25 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-2-(N-[5-[[1-[6-[[2,4-bis(2-methylbutan-2-yl)phenyl]methyl]-1,3-benzothiazol-2-yl]-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 23569765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).