N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide

C27H30N4O3S — CID 46134154

IUPACN-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(CCOc2nc(-c3cccs3)n(-c3ccc(NC(=O)CC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C27H30N4O3S/c1-27(2,3)18-24(32)28-20-9-11-21(12-10-20)31-25(23-6-5-17-35-23)29-26(30-31)34-16-15-19-7-13-22(33-4)14-8-19/h5-14,17H,15-16,18H2,1-4H3,(H,28,32)
InChIKeyZTYBEBOEVZOISY-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.00
Rot. Bonds9

About N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide

N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 46134154) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide
PubChem CID46134154
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC NameN-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(CCOc2nc(-c3cccs3)n(-c3ccc(NC(=O)CC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C27H30N4O3S/c1-27(2,3)18-24(32)28-20-9-11-21(12-10-20)31-25(23-6-5-17-35-23)29-26(30-31)34-16-15-19-7-13-22(33-4)14-8-19/h5-14,17H,15-16,18H2,1-4H3,(H,28,32)
InChIKeyZTYBEBOEVZOISY-UHFFFAOYSA-N
XLogP6.00
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide 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

N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 46134177
4-[3-(2-methoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]aniline
CID 42779271
4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46134213
N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 1026844
N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 5012051
N-(4-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3723761
N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 1026902
N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55727870
N-(4-methoxyphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7899964
1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol
CID 46014117
N-(4-methoxyphenyl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)acetamide
CID 9125297
N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 43242497

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide (CID 46134154) is N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide is COc1ccc(CCOc2nc(-c3cccs3)n(-c3ccc(NC(=O)CC(C)(C)C)cc3)n2)cc1.
What is the InChIKey of N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is ZTYBEBOEVZOISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-27(2,3)18-24(32)28-20-9-11-21(12-10-20)31-25(23-6-5-17-35-23)29-26(30-31)34-16-15-19-7-13-22(33-4)14-8-19/h5-14,17H,15-16,18H2,1-4H3,(H,28,32).
What are the key properties of N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide?
N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 490.63 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-thiophen-2-yl-1,2,4-triazol-1-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 46134154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).