5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride

C21H21ClN4OS — CID 71014047

IUPAC5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N)ns2)cc1C#N.Cl
InChIInChI=1S/C21H20N4OS.ClH/c1-12(2)26-19-9-6-13(10-14(19)11-22)21-24-20(25-27-21)17-5-3-4-16-15(17)7-8-18(16)23;/h3-6,9-10,12,18H,7-8,23H2,1-2H3;1H
InChIKeyKBHQWFIBGMJTGM-UHFFFAOYSA-N
MW412.95 g/mol
LogP4.90
Rot. Bonds4

About 5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride

5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride (PubChem CID 71014047) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
PubChem CID71014047
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC Name5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N)ns2)cc1C#N.Cl
InChIInChI=1S/C21H20N4OS.ClH/c1-12(2)26-19-9-6-13(10-14(19)11-22)21-24-20(25-27-21)17-5-3-4-16-15(17)7-8-18(16)23;/h3-6,9-10,12,18H,7-8,23H2,1-2H3;1H
InChIKeyKBHQWFIBGMJTGM-UHFFFAOYSA-N
XLogP4.90
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The IUPAC name of 5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride (CID 71014047) is 5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride.
What is the SMILES notation for 5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The canonical SMILES for 5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N)ns2)cc1C#N.Cl.
What is the InChIKey of 5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The InChIKey is KBHQWFIBGMJTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS.ClH/c1-12(2)26-19-9-6-13(10-14(19)11-22)21-24-20(25-27-21)17-5-3-4-16-15(17)7-8-18(16)23;/h3-6,9-10,12,18H,7-8,23H2,1-2H3;1H.
What are the key properties of 5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride has a molecular weight of 412.95 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride is sourced from PubChem (CID 71014047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).