5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile

C16H14N4OS — CID 16727903

IUPAC5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCN(C)c1ccc(Nc2s[nH]c(=O)c2C#N)c2ccccc12
InChIInChI=1S/C16H14N4OS/c1-20(2)14-8-7-13(10-5-3-4-6-11(10)14)18-16-12(9-17)15(21)19-22-16/h3-8,18H,1-2H3,(H,19,21)
InChIKeyXQPTURHQQGOYAG-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.27
Rot. Bonds3

About 5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile

5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 16727903) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID16727903
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCN(C)c1ccc(Nc2s[nH]c(=O)c2C#N)c2ccccc12
InChIInChI=1S/C16H14N4OS/c1-20(2)14-8-7-13(10-5-3-4-6-11(10)14)18-16-12(9-17)15(21)19-22-16/h3-8,18H,1-2H3,(H,19,21)
InChIKeyXQPTURHQQGOYAG-UHFFFAOYSA-N
XLogP3.27
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 16727903) is 5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile is CN(C)c1ccc(Nc2s[nH]c(=O)c2C#N)c2ccccc12.
What is the InChIKey of 5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is XQPTURHQQGOYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-20(2)14-8-7-13(10-5-3-4-6-11(10)14)18-16-12(9-17)15(21)19-22-16/h3-8,18H,1-2H3,(H,19,21).
What are the key properties of 5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)naphthalen-1-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 16727903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).