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

C22H21N5O4S — CID 6495542

IUPACN-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n3C)oc12
InChIInChI=1S/C22H21N5O4S/c1-13(28)23-15-7-9-16(10-8-15)24-19(29)12-32-22-26-25-21(27(22)2)18-11-14-5-4-6-17(30-3)20(14)31-18/h4-11H,12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyAQVWSSDVAKSEIE-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.93
Rot. Bonds7

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

N-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6495542) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6495542
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC NameN-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n3C)oc12
InChIInChI=1S/C22H21N5O4S/c1-13(28)23-15-7-9-16(10-8-15)24-19(29)12-32-22-26-25-21(27(22)2)18-11-14-5-4-6-17(30-3)20(14)31-18/h4-11H,12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyAQVWSSDVAKSEIE-UHFFFAOYSA-N
XLogP3.93
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1021842
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-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 40989497
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
N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7869690
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3305466
2-[[4-amino-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1021832
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126347349
2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126355967

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6495542) is N-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n3C)oc12.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AQVWSSDVAKSEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-13(28)23-15-7-9-16(10-8-15)24-19(29)12-32-22-26-25-21(27(22)2)18-11-14-5-4-6-17(30-3)20(14)31-18/h4-11H,12H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of N-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 451.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6495542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).