N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide

C23H21N5O4S — CID 108729254

IUPACN-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide
SMILESCOc1ccccc1C(=O)CCC(=O)Nc1nc2scc(-c3ccc(NC(C)=O)cc3)n2n1
InChIInChI=1S/C23H21N5O4S/c1-14(29)24-16-9-7-15(8-10-16)18-13-33-23-26-22(27-28(18)23)25-21(31)12-11-19(30)17-5-3-4-6-20(17)32-2/h3-10,13H,11-12H2,1-2H3,(H,24,29)(H,25,27,31)
InChIKeyMVELINVHXWHXOM-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.03
Rot. Bonds8

About N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide

N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide (PubChem CID 108729254) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide
PubChem CID108729254
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC NameN-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide
SMILESCOc1ccccc1C(=O)CCC(=O)Nc1nc2scc(-c3ccc(NC(C)=O)cc3)n2n1
InChIInChI=1S/C23H21N5O4S/c1-14(29)24-16-9-7-15(8-10-16)18-13-33-23-26-22(27-28(18)23)25-21(31)12-11-19(30)17-5-3-4-6-20(17)32-2/h3-10,13H,11-12H2,1-2H3,(H,24,29)(H,25,27,31)
InChIKeyMVELINVHXWHXOM-UHFFFAOYSA-N
XLogP4.03
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxybenzamide
CID 108752948
N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide
CID 108752985
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108729264
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 108753035
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
CID 108729091
4-(5-chloro-2-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108728824
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-chlorobenzamide
CID 108752967
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-chlorophenyl)propanamide
CID 108729177
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-phenoxypropanamide
CID 108729048
N-[6-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide
CID 108729171
2-methoxy-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728076
4-(3,4-dimethylphenyl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108728065

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide (CID 108729254) is N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide is COc1ccccc1C(=O)CCC(=O)Nc1nc2scc(-c3ccc(NC(C)=O)cc3)n2n1.
What is the InChIKey of N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide?
The InChIKey is MVELINVHXWHXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-14(29)24-16-9-7-15(8-10-16)18-13-33-23-26-22(27-28(18)23)25-21(31)12-11-19(30)17-5-3-4-6-20(17)32-2/h3-10,13H,11-12H2,1-2H3,(H,24,29)(H,25,27,31).
What are the key properties of N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide?
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide has a molecular weight of 463.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 108729254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).