2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide

C35H34FN3O3S — CID 3375784

IUPAC2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NC(Cc3ccccc3)c3ccccc3)cs2)c(OC)c1
InChIInChI=1S/C35H34FN3O3S/c1-41-30-18-15-28(33(20-30)42-2)22-39(21-26-13-16-29(36)17-14-26)23-34-37-32(24-43-34)35(40)38-31(27-11-7-4-8-12-27)19-25-9-5-3-6-10-25/h3-18,20,24,31H,19,21-23H2,1-2H3,(H,38,40)
InChIKeyJRMPGNPAUCGJKG-UHFFFAOYSA-N
MW595.74 g/mol
LogP7.22
Rot. Bonds13

About 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide

2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 3375784) has the molecular formula C35H34FN3O3S and a molecular weight of 595.74 g/mol. Its IUPAC name is 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID3375784
Molecular FormulaC35H34FN3O3S
Molecular Weight595.74 g/mol
Exact Mass595.23
IUPAC Name2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NC(Cc3ccccc3)c3ccccc3)cs2)c(OC)c1
InChIInChI=1S/C35H34FN3O3S/c1-41-30-18-15-28(33(20-30)42-2)22-39(21-26-13-16-29(36)17-14-26)23-34-37-32(24-43-34)35(40)38-31(27-11-7-4-8-12-27)19-25-9-5-3-6-10-25/h3-18,20,24,31H,19,21-23H2,1-2H3,(H,38,40)
InChIKeyJRMPGNPAUCGJKG-UHFFFAOYSA-N
XLogP7.22
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4568906
N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4059973
N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4148596
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1032370
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
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1032061
2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4639428
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233208
N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779145
2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 42777949
1-[2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067615
2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3402813

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide (CID 3375784) is 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide is COc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NC(Cc3ccccc3)c3ccccc3)cs2)c(OC)c1.
What is the InChIKey of 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JRMPGNPAUCGJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O3S/c1-41-30-18-15-28(33(20-30)42-2)22-39(21-26-13-16-29(36)17-14-26)23-34-37-32(24-43-34)35(40)38-31(27-11-7-4-8-12-27)19-25-9-5-3-6-10-25/h3-18,20,24,31H,19,21-23H2,1-2H3,(H,38,40).
What are the key properties of 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide?
2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 595.74 g/mol, XLogP of 7.22, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3375784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).