2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide

C22H22N4O3S — CID 20895044

IUPAC2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)c1
InChIInChI=1S/C22H22N4O3S/c1-13-14(2)24-19-8-7-16(10-18(13)19)21-25-26-22(29-21)30-12-20(27)23-11-15-5-4-6-17(9-15)28-3/h4-10,24H,11-12H2,1-3H3,(H,23,27)
InChIKeyNDFAAVYDDOWXJR-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.25
Rot. Bonds7

About 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 20895044) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID20895044
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)c1
InChIInChI=1S/C22H22N4O3S/c1-13-14(2)24-19-8-7-16(10-18(13)19)21-25-26-22(29-21)30-12-20(27)23-11-15-5-4-6-17(9-15)28-3/h4-10,24H,11-12H2,1-3H3,(H,23,27)
InChIKeyNDFAAVYDDOWXJR-UHFFFAOYSA-N
XLogP4.25
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 20895025
N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7240897
N-(3-acetylphenyl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 20895048
ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859156
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 20895020
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 9458630
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide
CID 1374137
N-[(3-chlorophenyl)methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7826171
N-(2,6-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3904929
2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole
CID 178179337
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 43952642
N-[(4-methoxyphenyl)methyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536681

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 20895044) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)c1.
What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is NDFAAVYDDOWXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13-14(2)24-19-8-7-16(10-18(13)19)21-25-26-22(29-21)30-12-20(27)23-11-15-5-4-6-17(9-15)28-3/h4-10,24H,11-12H2,1-3H3,(H,23,27).
What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 20895044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).