2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

C22H27N5O3S — CID 14792207

About 2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 14792207) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

• Compound Name: 2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
• PubChem CID: 14792207
• Molecular Formula: C22H27N5O3S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.18
• IUPAC Name: 2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
• SMILES: COc1cc2ncnc(N3CCC(CN4C(=O)C5CCCN5C4=S)CC3)c2cc1OC
• InChI: InChI=1S/C22H27N5O3S/c1-29-18-10-15-16(11-19(18)30-2)23-13-24-20(15)25-8-5-14(6-9-25)12-27-21(28)17-4-3-7-26(17)22(27)31/h10-11,13-14,17H,3-9,12H2,1-2H3
• InChIKey: OHGVBBXVJXBLAZ-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?

The IUPAC name of 2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 14792207) is 2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

What is the SMILES notation for 2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?

The canonical SMILES for 2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is COc1cc2ncnc(N3CCC(CN4C(=O)C5CCCN5C4=S)CC3)c2cc1OC.

What is the InChIKey of 2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?

The InChIKey is OHGVBBXVJXBLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-29-18-10-15-16(11-19(18)30-2)23-13-24-20(15)25-8-5-14(6-9-25)12-27-21(28)17-4-3-7-26(17)22(27)31/h10-11,13-14,17H,3-9,12H2,1-2H3.

What are the key properties of 2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?

2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 441.56 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 14792207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).