(15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C21H20N6OS — CID 177311181

About (15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 177311181) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is (15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

• Compound Name: (15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
• PubChem CID: 177311181
• Molecular Formula: C21H20N6OS
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.14
• IUPAC Name: (15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5cnn(C6CNC6)c5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C21H20N6OS/c1-11-6-23-19-18-14-2-3-15(12-7-24-27(10-12)13-8-22-9-13)26-16(14)4-5-17(18)29-20(19)21(28)25-11/h2-5,7,10-11,13,22-23H,6,8-9H2,1H3,(H,25,28)/t11-/m1/s1
• InChIKey: JGOFCJGVRVLQJI-LLVKDONJSA-N
• XLogP: 3.00
• TPSA: 83.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The IUPAC name of (15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 177311181) is (15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

What is the SMILES notation for (15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The canonical SMILES for (15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(-c5cnn(C6CNC6)c5)ccc4c23)C(=O)N1.

What is the InChIKey of (15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The InChIKey is JGOFCJGVRVLQJI-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-11-6-23-19-18-14-2-3-15(12-7-24-27(10-12)13-8-22-9-13)26-16(14)4-5-17(18)29-20(19)21(28)25-11/h2-5,7,10-11,13,22-23H,6,8-9H2,1H3,(H,25,28)/t11-/m1/s1.

What are the key properties of (15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

(15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 404.50 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 177311181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).