5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C22H21N3OS — CID 118460347

IUPAC5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4C)ns2)cc1C#N
InChIInChI=1S/C22H21N3OS/c1-13(2)26-20-10-8-15(11-16(20)12-23)22-24-21(25-27-22)19-6-4-5-17-14(3)7-9-18(17)19/h4-6,8,10-11,13-14H,7,9H2,1-3H3/t14-/m0/s1
InChIKeyKNEBQXITSBFLFI-AWEZNQCLSA-N
MW375.50 g/mol
LogP5.58
Rot. Bonds4

About 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 118460347) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID118460347
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4C)ns2)cc1C#N
InChIInChI=1S/C22H21N3OS/c1-13(2)26-20-10-8-15(11-16(20)12-23)22-24-21(25-27-22)19-6-4-5-17-14(3)7-9-18(17)19/h4-6,8,10-11,13-14H,7,9H2,1-3H3/t14-/m0/s1
InChIKeyKNEBQXITSBFLFI-AWEZNQCLSA-N
XLogP5.58
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 76735852
5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole
CID 118451183
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
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
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-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
CID 58367155
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
4-[3-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344832
2-[[(1S)-4-[5-(3-amino-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-(2-hydroxyethyl)amino]ethanol
CID 89215508
5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 67196325
5-[5-(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 71014046

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 118460347) is 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4C)ns2)cc1C#N.
What is the InChIKey of 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is KNEBQXITSBFLFI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-13(2)26-20-10-8-15(11-16(20)12-23)22-24-21(25-27-22)19-6-4-5-17-14(3)7-9-18(17)19/h4-6,8,10-11,13-14H,7,9H2,1-3H3/t14-/m0/s1.
What are the key properties of 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 375.50 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 118460347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).