2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

C58H52ClFN8O10S2 — CID 123950342

About 2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 123950342) has the molecular formula C58H52ClFN8O10S2 and a molecular weight of 1139.68 g/mol. Its IUPAC name is 2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 123950342
• Molecular Formula: C58H52ClFN8O10S2
• Molecular Weight: 1139.68 g/mol
• Exact Mass: 1138.29
• IUPAC Name: 2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
• SMILES: COc1cc(OCc2cc(CN(Cc3ccc(Cl)cc3)Cc3nc(C(=O)Nc4ccc(F)cc4)cs3)cc3c2OCO3)ccc1CN(Cc1ccc2c(c1)OCO2)Cc1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cs1
• InChI: InChI=1S/C58H52ClFN8O10S2/c1-73-51-25-47(74-32-41-22-39(24-53-56(41)78-36-77-53)28-64(26-37-2-6-42(59)7-3-37)30-54-62-48(33-79-54)57(69)61-44-10-8-43(60)9-11-44)16-5-40(51)29-65(27-38-4-17-50-52(23-38)76-35-75-50)31-55-63-49(34-80-55)58(70)67-20-18-66(19-21-67)45-12-14-46(15-13-45)68(71)72/h2-17,22-25,33-34H,18-21,26-32,35-36H2,1H3,(H,61,69)
• InChIKey: SJISTECYKFDEMG-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 183.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.68
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 123950342) is 2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is COc1cc(OCc2cc(CN(Cc3ccc(Cl)cc3)Cc3nc(C(=O)Nc4ccc(F)cc4)cs3)cc3c2OCO3)ccc1CN(Cc1ccc2c(c1)OCO2)Cc1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cs1.

What is the InChIKey of 2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is SJISTECYKFDEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52ClFN8O10S2/c1-73-51-25-47(74-32-41-22-39(24-53-56(41)78-36-77-53)28-64(26-37-2-6-42(59)7-3-37)30-54-62-48(33-79-54)57(69)61-44-10-8-43(60)9-11-44)16-5-40(51)29-65(27-38-4-17-50-52(23-38)76-35-75-50)31-55-63-49(34-80-55)58(70)67-20-18-66(19-21-67)45-12-14-46(15-13-45)68(71)72/h2-17,22-25,33-34H,18-21,26-32,35-36H2,1H3,(H,61,69).

What are the key properties of 2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?

2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 1139.68 g/mol, XLogP of 10.96, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[7-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123950342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).