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

C29H31N3O3S — CID 42779145

IUPACN-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2nc(C(=O)NCc3ccccc3)cs2)C(C)c2ccccc2)c(OC)c1
InChIInChI=1S/C29H31N3O3S/c1-21(23-12-8-5-9-13-23)32(18-24-14-15-25(34-2)16-27(24)35-3)19-28-31-26(20-36-28)29(33)30-17-22-10-6-4-7-11-22/h4-16,20-21H,17-19H2,1-3H3,(H,30,33)
InChIKeyWKHLOXODLCSYIP-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.85
Rot. Bonds11

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

N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42779145) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID42779145
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC NameN-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2nc(C(=O)NCc3ccccc3)cs2)C(C)c2ccccc2)c(OC)c1
InChIInChI=1S/C29H31N3O3S/c1-21(23-12-8-5-9-13-23)32(18-24-14-15-25(34-2)16-27(24)35-3)19-28-31-26(20-36-28)29(33)30-17-22-10-6-4-7-11-22/h4-16,20-21H,17-19H2,1-3H3,(H,30,33)
InChIKeyWKHLOXODLCSYIP-UHFFFAOYSA-N
XLogP5.85
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233208
N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833681
2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001078
2-[[(2,4-dimethoxyphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4573467
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1032061
2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
CID 3375784
2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93156989
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-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 1030930
2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4639428
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 46001082
N-benzyl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3440704

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 42779145) is N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide is COc1ccc(CN(Cc2nc(C(=O)NCc3ccccc3)cs2)C(C)c2ccccc2)c(OC)c1.
What is the InChIKey of N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WKHLOXODLCSYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-21(23-12-8-5-9-13-23)32(18-24-14-15-25(34-2)16-27(24)35-3)19-28-31-26(20-36-28)29(33)30-17-22-10-6-4-7-11-22/h4-16,20-21H,17-19H2,1-3H3,(H,30,33).
What are the key properties of N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42779145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).