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

C22H22ClN3OS — CID 67196325

IUPAC5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
SMILESCC(C)Oc1ccc(-c2cnc(-c3cccc4c3CCC4N)s2)cc1C#N.Cl
InChIInChI=1S/C22H21N3OS.ClH/c1-13(2)26-20-9-6-14(10-15(20)11-23)21-12-25-22(27-21)18-5-3-4-17-16(18)7-8-19(17)24;/h3-6,9-10,12-13,19H,7-8,24H2,1-2H3;1H
InChIKeyRRKUMMKYULFGPN-UHFFFAOYSA-N
MW411.96 g/mol
LogP5.50
Rot. Bonds4

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

5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride (PubChem CID 67196325) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is 5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
PubChem CID67196325
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
SMILESCC(C)Oc1ccc(-c2cnc(-c3cccc4c3CCC4N)s2)cc1C#N.Cl
InChIInChI=1S/C22H21N3OS.ClH/c1-13(2)26-20-9-6-14(10-15(20)11-23)21-12-25-22(27-21)18-5-3-4-17-16(18)7-8-19(17)24;/h3-6,9-10,12-13,19H,7-8,24H2,1-2H3;1H
InChIKeyRRKUMMKYULFGPN-UHFFFAOYSA-N
XLogP5.50
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 118451216
5-[5-(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 71014046
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole
CID 58367097
5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;methyl 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoacetate
CID 159370996
5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 76735852
5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
CID 58367155
5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane
CID 160615929
5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
CID 53232877
N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide
CID 58367130
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(5R)-5-(sulfamoylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazole
CID 71014008
(3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
CID 53234097
N-[(1R)-5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide
CID 118460372

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The IUPAC name of 5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride (CID 67196325) is 5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride.
What is the SMILES notation for 5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The canonical SMILES for 5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride is CC(C)Oc1ccc(-c2cnc(-c3cccc4c3CCC4N)s2)cc1C#N.Cl.
What is the InChIKey of 5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The InChIKey is RRKUMMKYULFGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS.ClH/c1-13(2)26-20-9-6-14(10-15(20)11-23)21-12-25-22(27-21)18-5-3-4-17-16(18)7-8-19(17)24;/h3-6,9-10,12-13,19H,7-8,24H2,1-2H3;1H.
What are the key properties of 5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride has a molecular weight of 411.96 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride is sourced from PubChem (CID 67196325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).