3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one

C23H28N4O2S — CID 78342110

IUPAC3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCN(CCCN1C(=O)C2C=C(N3CCOCC3)C=CC2=NC1=S)Cc1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-25(17-18-6-3-2-4-7-18)10-5-11-27-22(28)20-16-19(26-12-14-29-15-13-26)8-9-21(20)24-23(27)30/h2-4,6-9,16,20H,5,10-15,17H2,1H3
InChIKeyDZNKQTBAJZYJCL-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.48
Rot. Bonds7

About 3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one

3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78342110) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78342110
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCN(CCCN1C(=O)C2C=C(N3CCOCC3)C=CC2=NC1=S)Cc1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-25(17-18-6-3-2-4-7-18)10-5-11-27-22(28)20-16-19(26-12-14-29-15-13-26)8-9-21(20)24-23(27)30/h2-4,6-9,16,20H,5,10-15,17H2,1H3
InChIKeyDZNKQTBAJZYJCL-UHFFFAOYSA-N
XLogP2.48
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one (CID 78342110) is 3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one is CN(CCCN1C(=O)C2C=C(N3CCOCC3)C=CC2=NC1=S)Cc1ccccc1.
What is the InChIKey of 3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is DZNKQTBAJZYJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-25(17-18-6-3-2-4-7-18)10-5-11-27-22(28)20-16-19(26-12-14-29-15-13-26)8-9-21(20)24-23(27)30/h2-4,6-9,16,20H,5,10-15,17H2,1H3.
What are the key properties of 3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 424.57 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl(methyl)amino]propyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78342110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).