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

C34H41N3O5S — CID 4191809

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(Cc2ccc(C)cc2)Cc2nc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cs2)cc1OC
InChIInChI=1S/C34H41N3O5S/c1-24-7-9-27(10-8-24)21-37(18-16-26-12-14-30(40-4)32(20-26)42-6)22-33-35-28(23-43-33)34(38)36(2)17-15-25-11-13-29(39-3)31(19-25)41-5/h7-14,19-20,23H,15-18,21-22H2,1-6H3
InChIKeyHKVVMNSOGOVOMH-UHFFFAOYSA-N
MW603.79 g/mol
LogP6.05
Rot. Bonds15

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 4191809) has the molecular formula C34H41N3O5S and a molecular weight of 603.79 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID4191809
Molecular FormulaC34H41N3O5S
Molecular Weight603.79 g/mol
Exact Mass603.28
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(Cc2ccc(C)cc2)Cc2nc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cs2)cc1OC
InChIInChI=1S/C34H41N3O5S/c1-24-7-9-27(10-8-24)21-37(18-16-26-12-14-30(40-4)32(20-26)42-6)22-33-35-28(23-43-33)34(38)36(2)17-15-25-11-13-29(39-3)31(19-25)41-5/h7-14,19-20,23H,15-18,21-22H2,1-6H3
InChIKeyHKVVMNSOGOVOMH-UHFFFAOYSA-N
XLogP6.05
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3680136
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 4183858
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3666683
2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 4550338
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4219827
N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1031891
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 1031902
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3997115
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 4682865
2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032012
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200216
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(4-ethyl-3-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 118067523

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 4191809) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide is COc1ccc(CCN(Cc2ccc(C)cc2)Cc2nc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cs2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is HKVVMNSOGOVOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5S/c1-24-7-9-27(10-8-24)21-37(18-16-26-12-14-30(40-4)32(20-26)42-6)22-33-35-28(23-43-33)34(38)36(2)17-15-25-11-13-29(39-3)31(19-25)41-5/h7-14,19-20,23H,15-18,21-22H2,1-6H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 603.79 g/mol, XLogP of 6.05, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4191809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).