N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide

C23H20N4O5S — CID 3245022

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCc2ccccc2)OCO4)no1
InChIInChI=1S/C23H20N4O5S/c1-14-9-20(26-32-14)25-21(28)12-33-23-24-17-11-19-18(30-13-31-19)10-16(17)22(29)27(23)8-7-15-5-3-2-4-6-15/h2-6,9-11H,7-8,12-13H2,1H3,(H,25,26,28)
InChIKeyPWQFMVXKVXAKNS-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.40
Rot. Bonds7

About N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide (PubChem CID 3245022) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
PubChem CID3245022
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCc2ccccc2)OCO4)no1
InChIInChI=1S/C23H20N4O5S/c1-14-9-20(26-32-14)25-21(28)12-33-23-24-17-11-19-18(30-13-31-19)10-16(17)22(29)27(23)8-7-15-5-3-2-4-6-15/h2-6,9-11H,7-8,12-13H2,1H3,(H,25,26,28)
InChIKeyPWQFMVXKVXAKNS-UHFFFAOYSA-N
XLogP3.40
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide (CID 3245022) is N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCc2ccccc2)OCO4)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The InChIKey is PWQFMVXKVXAKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-14-9-20(26-32-14)25-21(28)12-33-23-24-17-11-19-18(30-13-31-19)10-16(17)22(29)27(23)8-7-15-5-3-2-4-6-15/h2-6,9-11H,7-8,12-13H2,1H3,(H,25,26,28).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide has a molecular weight of 464.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3245022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).