2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

C21H18ClN5O3S — CID 137309623

About 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (PubChem CID 137309623) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• PubChem CID: 137309623
• Molecular Formula: C21H18ClN5O3S
• Molecular Weight: 455.93 g/mol
• Exact Mass: 455.08
• IUPAC Name: 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• SMILES: CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C21H18ClN5O3S/c1-2-27(11-17-23-16-6-4-3-5-15(16)19(29)24-17)18(28)12-31-21-26-25-20(30-21)13-7-9-14(22)10-8-13/h3-10H,2,11-12H2,1H3,(H,23,24,29)
• InChIKey: FBLYSWUQGRPPNT-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 104.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.93
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (CID 137309623) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The InChIKey is FBLYSWUQGRPPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-2-27(11-17-23-16-6-4-3-5-15(16)19(29)24-17)18(28)12-31-21-26-25-20(30-21)13-7-9-14(22)10-8-13/h3-10H,2,11-12H2,1H3,(H,23,24,29).

What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide has a molecular weight of 455.93 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is sourced from PubChem (CID 137309623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).