2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide

C90H84ClF3N10O11S3 — CID 123682682

About 2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide

2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 123682682) has the molecular formula C90H84ClF3N10O11S3 and a molecular weight of 1670.37 g/mol. Its IUPAC name is 2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 123682682
• Molecular Formula: C90H84ClF3N10O11S3
• Molecular Weight: 1670.37 g/mol
• Exact Mass: 1668.51
• IUPAC Name: 2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
• SMILES: COc1cc(OCc2cc(C3Oc4ccc(CN(Cc5ccc(Cl)cc5)Cc5nc(C(=O)Nc6ccc(C)c(C)c6)cs5)cc4O3)cc(C)c2N2CCN(C(=O)c3csc(CN(Cc4cccc(C(F)(F)F)c4)Cc4ccc5c(c4)OCO5)n3)CC2)ccc1CN(Cc1ccc2c(c1)OCO2)Cc1nc(C(=O)Nc2ccc(C)c(C)c2)cs1
• InChI: InChI=1S/C90H84ClF3N10O11S3/c1-54-10-20-69(31-56(54)3)95-86(105)72-49-116-82(97-72)45-100(39-59-12-18-68(91)19-13-59)42-63-16-25-77-81(36-63)115-89(114-77)65-30-58(5)85(103-26-28-104(29-27-103)88(107)74-51-118-84(99-74)46-101(40-60-8-7-9-67(33-60)90(92,93)94)41-61-14-23-75-79(34-61)112-52-110-75)66(37-65)48-109-71-22-17-64(78(38-71)108-6)44-102(43-62-15-24-76-80(35-62)113-53-111-76)47-83-98-73(50-117-83)87(106)96-70-21-11-55(2)57(4)32-70/h7-25,30-38,49-51,89H,26-29,39-48,52-53H2,1-6H3,(H,95,105)(H,96,106)
• InChIKey: TZZXDUNWAUCNAZ-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 203.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.37
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide (CID 123682682) is 2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide is COc1cc(OCc2cc(C3Oc4ccc(CN(Cc5ccc(Cl)cc5)Cc5nc(C(=O)Nc6ccc(C)c(C)c6)cs5)cc4O3)cc(C)c2N2CCN(C(=O)c3csc(CN(Cc4cccc(C(F)(F)F)c4)Cc4ccc5c(c4)OCO5)n3)CC2)ccc1CN(Cc1ccc2c(c1)OCO2)Cc1nc(C(=O)Nc2ccc(C)c(C)c2)cs1.

What is the InChIKey of 2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is TZZXDUNWAUCNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H84ClF3N10O11S3/c1-54-10-20-69(31-56(54)3)95-86(105)72-49-116-82(97-72)45-100(39-59-12-18-68(91)19-13-59)42-63-16-25-77-81(36-63)115-89(114-77)65-30-58(5)85(103-26-28-104(29-27-103)88(107)74-51-118-84(99-74)46-101(40-60-8-7-9-67(33-60)90(92,93)94)41-61-14-23-75-79(34-61)112-52-110-75)66(37-65)48-109-71-22-17-64(78(38-71)108-6)44-102(43-62-15-24-76-80(35-62)113-53-111-76)47-83-98-73(50-117-83)87(106)96-70-21-11-55(2)57(4)32-70/h7-25,30-38,49-51,89H,26-29,39-48,52-53H2,1-6H3,(H,95,105)(H,96,106).

What are the key properties of 2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide?

2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 1670.37 g/mol, XLogP of 18.86, 29 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123682682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).