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

C23H22N6O2S — CID 20895020

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)NCCc4nc5ccccc5[nH]4)o3)cc2c1C
InChIInChI=1S/C23H22N6O2S/c1-13-14(2)25-17-8-7-15(11-16(13)17)22-28-29-23(31-22)32-12-21(30)24-10-9-20-26-18-5-3-4-6-19(18)27-20/h3-8,11,25H,9-10,12H2,1-2H3,(H,24,30)(H,26,27)
InChIKeySOZSSCDTBMFFHX-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.16
Rot. Bonds7

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

N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 20895020) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID20895020
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)NCCc4nc5ccccc5[nH]4)o3)cc2c1C
InChIInChI=1S/C23H22N6O2S/c1-13-14(2)25-17-8-7-15(11-16(13)17)22-28-29-23(31-22)32-12-21(30)24-10-9-20-26-18-5-3-4-6-19(18)27-20/h3-8,11,25H,9-10,12H2,1-2H3,(H,24,30)(H,26,27)
InChIKeySOZSSCDTBMFFHX-UHFFFAOYSA-N
XLogP4.16
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.16
H-Bond Donors ≤ 53
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
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 20895044
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
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide
CID 1374137
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 18277864
2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole
CID 178179337
N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9345766
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 9458069
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide
CID 110460612
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26710938
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 167962918

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCCc4nc5ccccc5[nH]4)o3)cc2c1C.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SOZSSCDTBMFFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-13-14(2)25-17-8-7-15(11-16(13)17)22-28-29-23(31-22)32-12-21(30)24-10-9-20-26-18-5-3-4-6-19(18)27-20/h3-8,11,25H,9-10,12H2,1-2H3,(H,24,30)(H,26,27).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 446.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 20895020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).