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

C29H26F3N3O3S — CID 4082627

IUPAC2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1)c1ccccc1
InChIInChI=1S/C29H26F3N3O3S/c1-19(22-7-3-2-4-8-22)33-28(36)24-17-39-27(34-24)16-35(14-20-6-5-9-23(12-20)29(30,31)32)15-21-10-11-25-26(13-21)38-18-37-25/h2-13,17,19H,14-16,18H2,1H3,(H,33,36)
InChIKeyTUQDNPMZKFDYLK-UHFFFAOYSA-N
MW553.61 g/mol
LogP6.58
Rot. Bonds9

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

2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 4082627) has the molecular formula C29H26F3N3O3S and a molecular weight of 553.61 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID4082627
Molecular FormulaC29H26F3N3O3S
Molecular Weight553.61 g/mol
Exact Mass553.16
IUPAC Name2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1)c1ccccc1
InChIInChI=1S/C29H26F3N3O3S/c1-19(22-7-3-2-4-8-22)33-28(36)24-17-39-27(34-24)16-35(14-20-6-5-9-23(12-20)29(30,31)32)15-21-10-11-25-26(13-21)38-18-37-25/h2-13,17,19H,14-16,18H2,1H3,(H,33,36)
InChIKeyTUQDNPMZKFDYLK-UHFFFAOYSA-N
XLogP6.58
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 ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779209
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 42665329
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
2-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155582
2-[[1,3-benzodioxol-5-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156241
N-butan-2-yl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3336535
[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
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-benzyl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3440704
2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46147461
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98401339
2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
CID 123994621

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide (CID 4082627) is 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide is CC(NC(=O)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1)c1ccccc1.
What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is TUQDNPMZKFDYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3S/c1-19(22-7-3-2-4-8-22)33-28(36)24-17-39-27(34-24)16-35(14-20-6-5-9-23(12-20)29(30,31)32)15-21-10-11-25-26(13-21)38-18-37-25/h2-13,17,19H,14-16,18H2,1H3,(H,33,36).
What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 553.61 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4082627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).