2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide

C26H27N5O3 — CID 123867211

IUPAC2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4/C=N/CC(=O)N(C)C)no2)cc1C#N
InChIInChI=1S/C26H27N5O3/c1-16(2)33-23-11-9-17(12-19(23)13-27)26-29-25(30-34-26)22-7-5-6-20-18(8-10-21(20)22)14-28-15-24(32)31(3)4/h5-7,9,11-12,14,16,18H,8,10,15H2,1-4H3/b28-14+
InChIKeyZQGYVWDNUZKHPX-CCVNUDIWSA-N
MW457.53 g/mol
LogP4.25
Rot. Bonds7

About 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide

2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide (PubChem CID 123867211) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide
PubChem CID123867211
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4/C=N/CC(=O)N(C)C)no2)cc1C#N
InChIInChI=1S/C26H27N5O3/c1-16(2)33-23-11-9-17(12-19(23)13-27)26-29-25(30-34-26)22-7-5-6-20-18(8-10-21(20)22)14-28-15-24(32)31(3)4/h5-7,9,11-12,14,16,18H,8,10,15H2,1-4H3/b28-14+
InChIKeyZQGYVWDNUZKHPX-CCVNUDIWSA-N
XLogP4.25
TPSA104.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide with MolForge

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Related Compounds

ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate
CID 163478378
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-N,N-dimethylacetamide
CID 123194258
N-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methylidene]methanesulfonamide
CID 146926446
2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]-N,N-dimethylacetamide
CID 52938048
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
[1-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)-2-oxoethyl] N-tert-butylcarbamate
CID 67312268
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-diethylacetamide
CID 76768359
5-[3-(1-methoxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123835627
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylamino]propanoic acid
CID 123657072
CID 88928133
CID 88928133
5-[3-[(1R)-1-[[(2R)-3-oxobutan-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344779
[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate
CID 52938801

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide (CID 123867211) is 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4/C=N/CC(=O)N(C)C)no2)cc1C#N.
What is the InChIKey of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide?
The InChIKey is ZQGYVWDNUZKHPX-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-16(2)33-23-11-9-17(12-19(23)13-27)26-29-25(30-34-26)22-7-5-6-20-18(8-10-21(20)22)14-28-15-24(32)31(3)4/h5-7,9,11-12,14,16,18H,8,10,15H2,1-4H3/b28-14+.
What are the key properties of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide?
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide has a molecular weight of 457.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylideneamino]-N,N-dimethylacetamide is sourced from PubChem (CID 123867211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).