2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C29H36N4O3S — CID 1030930

IUPAC2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCCC(C)C)cs2)c(OC)c1
InChIInChI=1S/C29H36N4O3S/c1-20(2)11-13-30-29(34)26-19-37-28(32-26)18-33(17-22-9-10-23(35-3)15-27(22)36-4)14-12-21-16-31-25-8-6-5-7-24(21)25/h5-10,15-16,19-20,31H,11-14,17-18H2,1-4H3,(H,30,34)
InChIKeyRNNQQFLMKYAHJE-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.66
Rot. Bonds13

About 2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide

2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 1030930) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID1030930
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC Name2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCCC(C)C)cs2)c(OC)c1
InChIInChI=1S/C29H36N4O3S/c1-20(2)11-13-30-29(34)26-19-37-28(32-26)18-33(17-22-9-10-23(35-3)15-27(22)36-4)14-12-21-16-31-25-8-6-5-7-24(21)25/h5-10,15-16,19-20,31H,11-14,17-18H2,1-4H3,(H,30,34)
InChIKeyRNNQQFLMKYAHJE-UHFFFAOYSA-N
XLogP5.66
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4639428
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
N-butyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4178366
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1032061
N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4148596
2-[[(2,4-dimethoxyphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4573467
N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779145
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 93114872
2-(1H-indol-3-yl)-N,N-bis[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 53494675
2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 4550338
N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4059973
2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4568906

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 1030930) is 2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCCC(C)C)cs2)c(OC)c1.
What is the InChIKey of 2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RNNQQFLMKYAHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-20(2)11-13-30-29(34)26-19-37-28(32-26)18-33(17-22-9-10-23(35-3)15-27(22)36-4)14-12-21-16-31-25-8-6-5-7-24(21)25/h5-10,15-16,19-20,31H,11-14,17-18H2,1-4H3,(H,30,34).
What are the key properties of 2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 520.70 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1030930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).