2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

C22H22N4O3S — CID 40989497

IUPAC2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCOc1cccc2cc(-c3nnc(SCC(=O)N[C@@H](C)c4ccccc4)n3C)oc12
InChIInChI=1S/C22H22N4O3S/c1-14(15-8-5-4-6-9-15)23-19(27)13-30-22-25-24-21(26(22)2)18-12-16-10-7-11-17(28-3)20(16)29-18/h4-12,14H,13H2,1-3H3,(H,23,27)/t14-/m0/s1
InChIKeyXWKHJUMAJAAWHO-AWEZNQCLSA-N
MW422.51 g/mol
LogP4.21
Rot. Bonds7

About 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 40989497) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID40989497
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCOc1cccc2cc(-c3nnc(SCC(=O)N[C@@H](C)c4ccccc4)n3C)oc12
InChIInChI=1S/C22H22N4O3S/c1-14(15-8-5-4-6-9-15)23-19(27)13-30-22-25-24-21(26(22)2)18-12-16-10-7-11-17(28-3)20(16)29-18/h4-12,14H,13H2,1-3H3,(H,23,27)/t14-/m0/s1
InChIKeyXWKHJUMAJAAWHO-AWEZNQCLSA-N
XLogP4.21
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495542
N-(2,5-dichlorophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021805
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495541
2-[[4-amino-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1021842
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6497918
2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6497919
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
CID 33001757
2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 27520329
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 42734330
2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 19718527
2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3305466
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 41137830

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (CID 40989497) is 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is COc1cccc2cc(-c3nnc(SCC(=O)N[C@@H](C)c4ccccc4)n3C)oc12.
What is the InChIKey of 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is XWKHJUMAJAAWHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14(15-8-5-4-6-9-15)23-19(27)13-30-22-25-24-21(26(22)2)18-12-16-10-7-11-17(28-3)20(16)29-18/h4-12,14H,13H2,1-3H3,(H,23,27)/t14-/m0/s1.
What are the key properties of 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 40989497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).