3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one

C23H24N6O3S — CID 67350088

About 3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one

3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one (PubChem CID 67350088) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one
• PubChem CID: 67350088
• Molecular Formula: C23H24N6O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.16
• IUPAC Name: 3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one
• SMILES: CSc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3nn(CC4CC4)c(=O)o3)c1)C2=O
• InChI: InChI=1S/C23H24N6O3S/c1-33-22-24-11-18-19(25-22)27-9-3-6-17(27)13-28(21(18)30)16-5-2-4-15(10-16)20-26-29(23(31)32-20)12-14-7-8-14/h2,4-5,10-11,14,17H,3,6-9,12-13H2,1H3/t17-/m0/s1
• InChIKey: OXIMCVRMYPZTPP-KRWDZBQOSA-N
• XLogP: 3.05
• TPSA: 97.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one?

The IUPAC name of 3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one (CID 67350088) is 3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one?

The canonical SMILES for 3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one is CSc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3nn(CC4CC4)c(=O)o3)c1)C2=O.

What is the InChIKey of 3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one?

The InChIKey is OXIMCVRMYPZTPP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-33-22-24-11-18-19(25-22)27-9-3-6-17(27)13-28(21(18)30)16-5-2-4-15(10-16)20-26-29(23(31)32-20)12-14-7-8-14/h2,4-5,10-11,14,17H,3,6-9,12-13H2,1H3/t17-/m0/s1.

What are the key properties of 3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one?

3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 464.55 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 67350088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).