2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride

C22H25ClN2O2S — CID 20548413

IUPAC2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride
SMILESCC(C)(Cc1csc2ccccc12)NCC(O)COc1ccccc1C#N.Cl
InChIInChI=1S/C22H24N2O2S.ClH/c1-22(2,11-17-15-27-21-10-6-4-8-19(17)21)24-13-18(25)14-26-20-9-5-3-7-16(20)12-23;/h3-10,15,18,24-25H,11,13-14H2,1-2H3;1H
InChIKeyQKPGBIPOYLVROY-UHFFFAOYSA-N
MW416.97 g/mol
LogP4.55
Rot. Bonds8

About 2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride

2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride (PubChem CID 20548413) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is 2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride
PubChem CID20548413
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC Name2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride
SMILESCC(C)(Cc1csc2ccccc12)NCC(O)COc1ccccc1C#N.Cl
InChIInChI=1S/C22H24N2O2S.ClH/c1-22(2,11-17-15-27-21-10-6-4-8-19(17)21)24-13-18(25)14-26-20-9-5-3-7-16(20)12-23;/h3-10,15,18,24-25H,11,13-14H2,1-2H3;1H
InChIKeyQKPGBIPOYLVROY-UHFFFAOYSA-N
XLogP4.55
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride with MolForge

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Related Compounds

1-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-3-(2-prop-1-ynylphenoxy)propan-2-ol
CID 57047091
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[2-hydroxy-3-[[1-(5-methoxy-1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile;hydrochloride
CID 12619658
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
CID 106190130
2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 141397813
2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 19823508
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile
CID 154094807
2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
CID 154193939
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142325
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride?
The IUPAC name of 2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride (CID 20548413) is 2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride?
The canonical SMILES for 2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride is CC(C)(Cc1csc2ccccc12)NCC(O)COc1ccccc1C#N.Cl.
What is the InChIKey of 2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride?
The InChIKey is QKPGBIPOYLVROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S.ClH/c1-22(2,11-17-15-27-21-10-6-4-8-19(17)21)24-13-18(25)14-26-20-9-5-3-7-16(20)12-23;/h3-10,15,18,24-25H,11,13-14H2,1-2H3;1H.
What are the key properties of 2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride?
2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride has a molecular weight of 416.97 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride is sourced from PubChem (CID 20548413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).