N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide

C29H26F3N3O3S — CID 42779209

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C29H26F3N3O3S/c1-19-5-7-20(8-6-19)14-35(15-22-3-2-4-23(11-22)29(30,31)32)16-27-34-24(17-39-27)28(36)33-13-21-9-10-25-26(12-21)38-18-37-25/h2-12,17H,13-16,18H2,1H3,(H,33,36)
InChIKeyYOWUDJAHZAGDGC-UHFFFAOYSA-N
MW553.61 g/mol
LogP6.33
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42779209) has the molecular formula C29H26F3N3O3S and a molecular weight of 553.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID42779209
Molecular FormulaC29H26F3N3O3S
Molecular Weight553.61 g/mol
Exact Mass553.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C29H26F3N3O3S/c1-19-5-7-20(8-6-19)14-35(15-22-3-2-4-23(11-22)29(30,31)32)16-27-34-24(17-39-27)28(36)33-13-21-9-10-25-26(12-21)38-18-37-25/h2-12,17H,13-16,18H2,1H3,(H,33,36)
InChIKeyYOWUDJAHZAGDGC-UHFFFAOYSA-N
XLogP6.33
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4082627
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 4095088
N-(2-methoxyethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779208
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 42665329
N-benzyl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3440704
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 42777947
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 91634857
2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032218
[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42665333
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)ethenamine
CID 118067608
N-[2-(dimethylamino)ethyl]-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324168

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 42779209) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YOWUDJAHZAGDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3S/c1-19-5-7-20(8-6-19)14-35(15-22-3-2-4-23(11-22)29(30,31)32)16-27-34-24(17-39-27)28(36)33-13-21-9-10-25-26(12-21)38-18-37-25/h2-12,17H,13-16,18H2,1H3,(H,33,36).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 553.61 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42779209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).