2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile

C20H16ClN3S — CID 155553665

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile
SMILESN#CC(c1nc(-c2ccc(Cl)cc2)cs1)N1CCc2ccccc2C1
InChIInChI=1S/C20H16ClN3S/c21-17-7-5-15(6-8-17)18-13-25-20(23-18)19(11-22)24-10-9-14-3-1-2-4-16(14)12-24/h1-8,13,19H,9-10,12H2
InChIKeyXQWYKOQCXCDPFA-UHFFFAOYSA-N
MW365.89 g/mol
LogP5.09
Rot. Bonds3

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile (PubChem CID 155553665) has the molecular formula C20H16ClN3S and a molecular weight of 365.89 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile
PubChem CID155553665
Molecular FormulaC20H16ClN3S
Molecular Weight365.89 g/mol
Exact Mass365.08
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile
SMILESN#CC(c1nc(-c2ccc(Cl)cc2)cs1)N1CCc2ccccc2C1
InChIInChI=1S/C20H16ClN3S/c21-17-7-5-15(6-8-17)18-13-25-20(23-18)19(11-22)24-10-9-14-3-1-2-4-16(14)12-24/h1-8,13,19H,9-10,12H2
InChIKeyXQWYKOQCXCDPFA-UHFFFAOYSA-N
XLogP5.09
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.89
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile (CID 155553665) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile is N#CC(c1nc(-c2ccc(Cl)cc2)cs1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile?
The InChIKey is XQWYKOQCXCDPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3S/c21-17-7-5-15(6-8-17)18-13-25-20(23-18)19(11-22)24-10-9-14-3-1-2-4-16(14)12-24/h1-8,13,19H,9-10,12H2.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile has a molecular weight of 365.89 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile is sourced from PubChem (CID 155553665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).