[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride

C18H22ClN7O4S — CID 15942777

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride (PubChem CID 15942777) has the molecular formula C18H22ClN7O4S and a molecular weight of 467.94 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride.

Molecular Properties

• Compound Name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride
• PubChem CID: 15942777
• Molecular Formula: C18H22ClN7O4S
• Molecular Weight: 467.94 g/mol
• Exact Mass: 467.11
• IUPAC Name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride
• SMILES: COc1cc2nc(N3CCN(C(=O)c4nnc(SC)o4)CC3)nc(N)c2cc1OC.Cl
• InChI: InChI=1S/C18H21N7O4S.ClH/c1-27-12-8-10-11(9-13(12)28-2)20-17(21-14(10)19)25-6-4-24(5-7-25)16(26)15-22-23-18(29-15)30-3;/h8-9H,4-7H2,1-3H3,(H2,19,20,21);1H
• InChIKey: QASXNJVDTVWTBK-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 132.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.94
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride?

The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride (CID 15942777) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride.

What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride?

The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride is COc1cc2nc(N3CCN(C(=O)c4nnc(SC)o4)CC3)nc(N)c2cc1OC.Cl.

What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride?

The InChIKey is QASXNJVDTVWTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O4S.ClH/c1-27-12-8-10-11(9-13(12)28-2)20-17(21-14(10)19)25-6-4-24(5-7-25)16(26)15-22-23-18(29-15)30-3;/h8-9H,4-7H2,1-3H3,(H2,19,20,21);1H.

What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride?

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride has a molecular weight of 467.94 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 15942777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).