5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole

C22H21N4O4S- — CID 67319825

IUPAC5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCCC4NS(=O)[O-])no2)cc1C#N
InChIInChI=1S/C22H22N4O4S/c1-13(2)29-20-10-9-14(11-15(20)12-23)22-24-21(25-30-22)18-7-3-6-17-16(18)5-4-8-19(17)26-31(27)28/h3,6-7,9-11,13,19,26H,4-5,8H2,1-2H3,(H,27,28)/p-1
InChIKeyYRWJRVVYRKCAOU-UHFFFAOYSA-M
MW437.50 g/mol
LogP3.82
Rot. Bonds6

About 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole

5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole (PubChem CID 67319825) has the molecular formula C22H21N4O4S- and a molecular weight of 437.50 g/mol. Its IUPAC name is 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole
PubChem CID67319825
Molecular FormulaC22H21N4O4S-
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCCC4NS(=O)[O-])no2)cc1C#N
InChIInChI=1S/C22H22N4O4S/c1-13(2)29-20-10-9-14(11-15(20)12-23)22-24-21(25-30-22)18-7-3-6-17-16(18)5-4-8-19(17)26-31(27)28/h3,6-7,9-11,13,19,26H,4-5,8H2,1-2H3,(H,27,28)/p-1
InChIKeyYRWJRVVYRKCAOU-UHFFFAOYSA-M
XLogP3.82
TPSA124.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

tert-butyl N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 140565325
2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 67198246
N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-hydroxyazetidine-1-carboxamide
CID 52939777
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
N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide
CID 52938298
5-[3-[1-(1-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 146476680
5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938427
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
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
5-[3-(1-methoxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123835627
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-propan-2-yloxy-5-[3-[(1S)-1-(thiophen-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 139334981

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole (CID 67319825) is 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCCC4NS(=O)[O-])no2)cc1C#N.
What is the InChIKey of 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole?
The InChIKey is YRWJRVVYRKCAOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N4O4S/c1-13(2)29-20-10-9-14(11-15(20)12-23)22-24-21(25-30-22)18-7-3-6-17-16(18)5-4-8-19(17)26-31(27)28/h3,6-7,9-11,13,19,26H,4-5,8H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole?
5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole has a molecular weight of 437.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 67319825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).