[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C35H42N4O4S — CID 4219827

IUPAC[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2csc(CN(CCc3ccc(OC)c(OC)c3)Cc3ccc(C)cc3)n2)CC1
InChIInChI=1S/C35H42N4O4S/c1-5-43-31-9-7-6-8-30(31)38-18-20-39(21-19-38)35(40)29-25-44-34(36-29)24-37(23-28-12-10-26(2)11-13-28)17-16-27-14-15-32(41-3)33(22-27)42-4/h6-15,22,25H,5,16-21,23-24H2,1-4H3
InChIKeyFDUPCMJMDNDQNS-UHFFFAOYSA-N
MW614.81 g/mol
LogP6.07
Rot. Bonds13

About [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 4219827) has the molecular formula C35H42N4O4S and a molecular weight of 614.81 g/mol. Its IUPAC name is [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
PubChem CID4219827
Molecular FormulaC35H42N4O4S
Molecular Weight614.81 g/mol
Exact Mass614.29
IUPAC Name[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2csc(CN(CCc3ccc(OC)c(OC)c3)Cc3ccc(C)cc3)n2)CC1
InChIInChI=1S/C35H42N4O4S/c1-5-43-31-9-7-6-8-30(31)38-18-20-39(21-19-38)35(40)29-25-44-34(36-29)24-37(23-28-12-10-26(2)11-13-28)17-16-27-14-15-32(41-3)33(22-27)42-4/h6-15,22,25H,5,16-21,23-24H2,1-4H3
InChIKeyFDUPCMJMDNDQNS-UHFFFAOYSA-N
XLogP6.07
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.81
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 5056659
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 3410216
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 4608212
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4058059
[2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4057387
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6027284
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
[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
ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 1031965
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-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42665362
[2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42779135

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [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) is [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2csc(CN(CCc3ccc(OC)c(OC)c3)Cc3ccc(C)cc3)n2)CC1.
What is the InChIKey of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is FDUPCMJMDNDQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O4S/c1-5-43-31-9-7-6-8-30(31)38-18-20-39(21-19-38)35(40)29-25-44-34(36-29)24-37(23-28-12-10-26(2)11-13-28)17-16-27-14-15-32(41-3)33(22-27)42-4/h6-15,22,25H,5,16-21,23-24H2,1-4H3.
What are the key properties of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 614.81 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4219827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).