3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride

C20H23ClN4OS — CID 172805876

IUPAC3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride
SMILESCOCCN(C)c1cccc2nc(C(N)Cc3cccc(C#N)c3)sc12.Cl
InChIInChI=1S/C20H22N4OS.ClH/c1-24(9-10-25-2)18-8-4-7-17-19(18)26-20(23-17)16(22)12-14-5-3-6-15(11-14)13-21;/h3-8,11,16H,9-10,12,22H2,1-2H3;1H
InChIKeyRMTBCLXNDRIQKM-UHFFFAOYSA-N
MW402.95 g/mol
LogP3.91
Rot. Bonds7

About 3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride

3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride (PubChem CID 172805876) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride
PubChem CID172805876
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride
SMILESCOCCN(C)c1cccc2nc(C(N)Cc3cccc(C#N)c3)sc12.Cl
InChIInChI=1S/C20H22N4OS.ClH/c1-24(9-10-25-2)18-8-4-7-17-19(18)26-20(23-17)16(22)12-14-5-3-6-15(11-14)13-21;/h3-8,11,16H,9-10,12,22H2,1-2H3;1H
InChIKeyRMTBCLXNDRIQKM-UHFFFAOYSA-N
XLogP3.91
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride (CID 172805876) is 3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride is COCCN(C)c1cccc2nc(C(N)Cc3cccc(C#N)c3)sc12.Cl.
What is the InChIKey of 3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride?
The InChIKey is RMTBCLXNDRIQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS.ClH/c1-24(9-10-25-2)18-8-4-7-17-19(18)26-20(23-17)16(22)12-14-5-3-6-15(11-14)13-21;/h3-8,11,16H,9-10,12,22H2,1-2H3;1H.
What are the key properties of 3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride?
3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride has a molecular weight of 402.95 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 172805876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).