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

C31H43N3O3S — CID 4550338

IUPAC2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(Cc2ccc(C(C)(C)C)cc2)Cc2nc(C(=O)NCCC(C)C)cs2)cc1OC
InChIInChI=1S/C31H43N3O3S/c1-22(2)14-16-32-30(35)26-21-38-29(33-26)20-34(19-24-8-11-25(12-9-24)31(3,4)5)17-15-23-10-13-27(36-6)28(18-23)37-7/h8-13,18,21-22H,14-17,19-20H2,1-7H3,(H,32,35)
InChIKeyLKTVCPDWWPURMY-UHFFFAOYSA-N
MW537.77 g/mol
LogP6.48
Rot. Bonds13

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

2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 4550338) has the molecular formula C31H43N3O3S and a molecular weight of 537.77 g/mol. Its IUPAC name is 2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID4550338
Molecular FormulaC31H43N3O3S
Molecular Weight537.77 g/mol
Exact Mass537.30
IUPAC Name2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(Cc2ccc(C(C)(C)C)cc2)Cc2nc(C(=O)NCCC(C)C)cs2)cc1OC
InChIInChI=1S/C31H43N3O3S/c1-22(2)14-16-32-30(35)26-21-38-29(33-26)20-34(19-24-8-11-25(12-9-24)31(3,4)5)17-15-23-10-13-27(36-6)28(18-23)37-7/h8-13,18,21-22H,14-17,19-20H2,1-7H3,(H,32,35)
InChIKeyLKTVCPDWWPURMY-UHFFFAOYSA-N
XLogP6.48
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3666683
2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032012
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 1031902
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1031981
2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 4077785
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-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 4570692
N-butyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4178366
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-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 5022254
[2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 5079465
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5061135

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 4550338) is 2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide is COc1ccc(CCN(Cc2ccc(C(C)(C)C)cc2)Cc2nc(C(=O)NCCC(C)C)cs2)cc1OC.
What is the InChIKey of 2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LKTVCPDWWPURMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O3S/c1-22(2)14-16-32-30(35)26-21-38-29(33-26)20-34(19-24-8-11-25(12-9-24)31(3,4)5)17-15-23-10-13-27(36-6)28(18-23)37-7/h8-13,18,21-22H,14-17,19-20H2,1-7H3,(H,32,35).
What are the key properties of 2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 537.77 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4550338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).