N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide

C20H17N7O2S — CID 25263295

About N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide

N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 25263295) has the molecular formula C20H17N7O2S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide
• PubChem CID: 25263295
• Molecular Formula: C20H17N7O2S
• Molecular Weight: 419.47 g/mol
• Exact Mass: 419.12
• IUPAC Name: N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide
• SMILES: CNc1nc2sc(-c3cccc(CNC(=O)c4ccno4)c3)nc2c2c1ncn2C
• InChI: InChI=1S/C20H17N7O2S/c1-21-17-14-16(27(2)10-23-14)15-20(26-17)30-19(25-15)12-5-3-4-11(8-12)9-22-18(28)13-6-7-24-29-13/h3-8,10H,9H2,1-2H3,(H,21,26)(H,22,28)
• InChIKey: WNGJERNTBXVHHJ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 110.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.47
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide (CID 25263295) is N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide is CNc1nc2sc(-c3cccc(CNC(=O)c4ccno4)c3)nc2c2c1ncn2C.

What is the InChIKey of N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide?

The InChIKey is WNGJERNTBXVHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2S/c1-21-17-14-16(27(2)10-23-14)15-20(26-17)30-19(25-15)12-5-3-4-11(8-12)9-22-18(28)13-6-7-24-29-13/h3-8,10H,9H2,1-2H3,(H,21,26)(H,22,28).

What are the key properties of N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide?

N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 25263295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).