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

C31H34FN3O5S — CID 1032061

IUPAC2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)c(OC)c1
InChIInChI=1S/C31H34FN3O5S/c1-37-25-11-8-23(28(16-25)39-3)18-35(14-13-21-7-12-27(38-2)29(15-21)40-4)19-30-34-26(20-41-30)31(36)33-17-22-5-9-24(32)10-6-22/h5-12,15-16,20H,13-14,17-19H2,1-4H3,(H,33,36)
InChIKeyMKDFHBIMFXEBKW-UHFFFAOYSA-N
MW579.69 g/mol
LogP5.49
Rot. Bonds14

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

2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 1032061) has the molecular formula C31H34FN3O5S and a molecular weight of 579.69 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID1032061
Molecular FormulaC31H34FN3O5S
Molecular Weight579.69 g/mol
Exact Mass579.22
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)c(OC)c1
InChIInChI=1S/C31H34FN3O5S/c1-37-25-11-8-23(28(16-25)39-3)18-35(14-13-21-7-12-27(38-2)29(15-21)40-4)19-30-34-26(20-41-30)31(36)33-17-22-5-9-24(32)10-6-22/h5-12,15-16,20H,13-14,17-19H2,1-4H3,(H,33,36)
InChIKeyMKDFHBIMFXEBKW-UHFFFAOYSA-N
XLogP5.49
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-butyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4178366
N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4148596
1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1032060
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3666683
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1031981
2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4568906
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5061135
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 4570692
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1030933
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42779229
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 1031902
N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4059973

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 1032061) is 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide is COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)NCc3ccc(F)cc3)cs2)c(OC)c1.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MKDFHBIMFXEBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O5S/c1-37-25-11-8-23(28(16-25)39-3)18-35(14-13-21-7-12-27(38-2)29(15-21)40-4)19-30-34-26(20-41-30)31(36)33-17-22-5-9-24(32)10-6-22/h5-12,15-16,20H,13-14,17-19H2,1-4H3,(H,33,36).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 579.69 g/mol, XLogP of 5.49, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1032061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).