1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride

C24H24ClN5O4S — CID 66876496

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride (PubChem CID 66876496) has the molecular formula C24H24ClN5O4S and a molecular weight of 514.01 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride
• PubChem CID: 66876496
• Molecular Formula: C24H24ClN5O4S
• Molecular Weight: 514.01 g/mol
• Exact Mass: 513.12
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2cccc(Sc3ncnc4cc5c(cc34)OCCO5)c2)no1.Cl
• InChI: InChI=1S/C24H23N5O4S.ClH/c1-24(2,3)20-12-21(29-33-20)28-23(30)27-14-5-4-6-15(9-14)34-22-16-10-18-19(32-8-7-31-18)11-17(16)25-13-26-22;/h4-6,9-13H,7-8H2,1-3H3,(H2,27,28,29,30);1H
• InChIKey: QOUJIWMDSJTGJK-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 111.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.01
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride (CID 66876496) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride is CC(C)(C)c1cc(NC(=O)Nc2cccc(Sc3ncnc4cc5c(cc34)OCCO5)c2)no1.Cl.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride?

The InChIKey is QOUJIWMDSJTGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S.ClH/c1-24(2,3)20-12-21(29-33-20)28-23(30)27-14-5-4-6-15(9-14)34-22-16-10-18-19(32-8-7-31-18)11-17(16)25-13-26-22;/h4-6,9-13H,7-8H2,1-3H3,(H2,27,28,29,30);1H.

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride has a molecular weight of 514.01 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-ylsulfanyl)phenyl]urea;hydrochloride is sourced from PubChem (CID 66876496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).