3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C19H24N4OS — CID 20856749

IUPAC3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCCN(CC)c1ccc(C2N(c3nccs3)C(=O)C3CCCN32)cc1
InChIInChI=1S/C19H24N4OS/c1-3-21(4-2)15-9-7-14(8-10-15)17-22-12-5-6-16(22)18(24)23(17)19-20-11-13-25-19/h7-11,13,16-17H,3-6,12H2,1-2H3
InChIKeyHDEYGIQPCADEAU-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.50
Rot. Bonds5

About 3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 20856749) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID20856749
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCCN(CC)c1ccc(C2N(c3nccs3)C(=O)C3CCCN32)cc1
InChIInChI=1S/C19H24N4OS/c1-3-21(4-2)15-9-7-14(8-10-15)17-22-12-5-6-16(22)18(24)23(17)19-20-11-13-25-19/h7-11,13,16-17H,3-6,12H2,1-2H3
InChIKeyHDEYGIQPCADEAU-UHFFFAOYSA-N
XLogP3.50
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 20856749) is 3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is CCN(CC)c1ccc(C2N(c3nccs3)C(=O)C3CCCN32)cc1.
What is the InChIKey of 3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is HDEYGIQPCADEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-3-21(4-2)15-9-7-14(8-10-15)17-22-12-5-6-16(22)18(24)23(17)19-20-11-13-25-19/h7-11,13,16-17H,3-6,12H2,1-2H3.
What are the key properties of 3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 356.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 20856749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).