7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

C17H18N4OS — CID 4974503

IUPAC7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCCN(CC)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1
InChIInChI=1S/C17H18N4OS/c1-3-20(4-2)13-7-5-12(6-8-13)15-14(11-18)16(22)21-9-10-23-17(21)19-15/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXQYCCJJGUHVFQH-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.73
Rot. Bonds4

About 7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 4974503) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID4974503
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCCN(CC)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1
InChIInChI=1S/C17H18N4OS/c1-3-20(4-2)13-7-5-12(6-8-13)15-14(11-18)16(22)21-9-10-23-17(21)19-15/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXQYCCJJGUHVFQH-UHFFFAOYSA-N
XLogP2.73
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 4974503) is 7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is CCN(CC)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1.
What is the InChIKey of 7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is XQYCCJJGUHVFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-3-20(4-2)13-7-5-12(6-8-13)15-14(11-18)16(22)21-9-10-23-17(21)19-15/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 326.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 4974503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).