6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile

C16H16N4OS — CID 110448458

IUPAC6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
SMILESCN(C)c1ccc2c(c1)C(C#N)N(CCc1nccs1)C2=O
InChIInChI=1S/C16H16N4OS/c1-19(2)11-3-4-12-13(9-11)14(10-17)20(16(12)21)7-5-15-18-6-8-22-15/h3-4,6,8-9,14H,5,7H2,1-2H3
InChIKeyRKSJKGGQWFNJJA-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.47
Rot. Bonds4

About 6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile

6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile (PubChem CID 110448458) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
PubChem CID110448458
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
SMILESCN(C)c1ccc2c(c1)C(C#N)N(CCc1nccs1)C2=O
InChIInChI=1S/C16H16N4OS/c1-19(2)11-3-4-12-13(9-11)14(10-17)20(16(12)21)7-5-15-18-6-8-22-15/h3-4,6,8-9,14H,5,7H2,1-2H3
InChIKeyRKSJKGGQWFNJJA-UHFFFAOYSA-N
XLogP2.47
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile (CID 110448458) is 6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile is CN(C)c1ccc2c(c1)C(C#N)N(CCc1nccs1)C2=O.
What is the InChIKey of 6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile?
The InChIKey is RKSJKGGQWFNJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-19(2)11-3-4-12-13(9-11)14(10-17)20(16(12)21)7-5-15-18-6-8-22-15/h3-4,6,8-9,14H,5,7H2,1-2H3.
What are the key properties of 6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile?
6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile has a molecular weight of 312.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).