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

C26H33N3O3S — CID 5233208

IUPACN-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)NC(=O)c1csc(CN(Cc2ccc(OC)cc2OC)C(C)c2ccccc2)n1
InChIInChI=1S/C26H33N3O3S/c1-6-18(2)27-26(30)23-17-33-25(28-23)16-29(19(3)20-10-8-7-9-11-20)15-21-12-13-22(31-4)14-24(21)32-5/h7-14,17-19H,6,15-16H2,1-5H3,(H,27,30)
InChIKeyDWLVDUSAZSMZLF-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.45
Rot. Bonds11

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

N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 5233208) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID5233208
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC NameN-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)NC(=O)c1csc(CN(Cc2ccc(OC)cc2OC)C(C)c2ccccc2)n1
InChIInChI=1S/C26H33N3O3S/c1-6-18(2)27-26(30)23-17-33-25(28-23)16-29(19(3)20-10-8-7-9-11-20)15-21-12-13-22(31-4)14-24(21)32-5/h7-14,17-19H,6,15-16H2,1-5H3,(H,27,30)
InChIKeyDWLVDUSAZSMZLF-UHFFFAOYSA-N
XLogP5.45
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779145
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 46001082
2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93156989
N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4059973
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-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
CID 3375784
2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4639428
2-[[(2,4-dimethoxyphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4573467
2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4568906
N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833681
N-[(2S)-butan-2-yl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93158707
[2-[[(2,4-dimethoxyphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 3987278

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 5233208) is N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide is CCC(C)NC(=O)c1csc(CN(Cc2ccc(OC)cc2OC)C(C)c2ccccc2)n1.
What is the InChIKey of N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DWLVDUSAZSMZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-6-18(2)27-26(30)23-17-33-25(28-23)16-29(19(3)20-10-8-7-9-11-20)15-21-12-13-22(31-4)14-24(21)32-5/h7-14,17-19H,6,15-16H2,1-5H3,(H,27,30).
What are the key properties of N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide?
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 467.64 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5233208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).