5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole

C21H20N4O3S2 — CID 118451183

IUPAC5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NS(=O)O)ns2)cc1C#N
InChIInChI=1S/C21H20N4O3S2/c1-12(2)28-19-9-6-13(10-14(19)11-22)21-23-20(24-29-21)17-5-3-4-16-15(17)7-8-18(16)25-30(26)27/h3-6,9-10,12,18,25H,7-8H2,1-2H3,(H,26,27)
InChIKeyDLASEAOTGGRDBH-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.24
Rot. Bonds6

About 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole

5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole (PubChem CID 118451183) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole
PubChem CID118451183
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NS(=O)O)ns2)cc1C#N
InChIInChI=1S/C21H20N4O3S2/c1-12(2)28-19-9-6-13(10-14(19)11-22)21-23-20(24-29-21)17-5-3-4-16-15(17)7-8-18(16)25-30(26)27/h3-6,9-10,12,18,25H,7-8H2,1-2H3,(H,26,27)
InChIKeyDLASEAOTGGRDBH-UHFFFAOYSA-N
XLogP4.24
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 131744146
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 118460347
5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 71015087
tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 139431011
5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 160723941
N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide
CID 134424772
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
CID 67301845
2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
CID 71015196
N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]cyclopentanecarboxamide
CID 118460431
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid
CID 71014035
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetamide
CID 123729602
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole
CID 58367097

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole?
The IUPAC name of 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole (CID 118451183) is 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NS(=O)O)ns2)cc1C#N.
What is the InChIKey of 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole?
The InChIKey is DLASEAOTGGRDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-12(2)28-19-9-6-13(10-14(19)11-22)21-23-20(24-29-21)17-5-3-4-16-15(17)7-8-18(16)25-30(26)27/h3-6,9-10,12,18,25H,7-8H2,1-2H3,(H,26,27).
What are the key properties of 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole?
5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole has a molecular weight of 440.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 118451183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).