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

C19H20N6O2S — CID 68825342

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

2-methoxy-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]acetamide (PubChem CID 68825342) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-methoxy-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]acetamide
• PubChem CID: 68825342
• Molecular Formula: C19H20N6O2S
• Molecular Weight: 396.48 g/mol
• Exact Mass: 396.14
• IUPAC Name: 2-methoxy-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]acetamide
• SMILES: CNc1nc2nc(-c3ccc(CNC(=O)COC)cc3)sc2c2c1ncn2C
• InChI: InChI=1S/C19H20N6O2S/c1-20-17-14-15(25(2)10-22-14)16-18(23-17)24-19(28-16)12-6-4-11(5-7-12)8-21-13(26)9-27-3/h4-7,10H,8-9H2,1-3H3,(H,20,23)(H,21,26)
• InChIKey: OBWSHUOBYKYMDP-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.48
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]acetamide (CID 68825342) is 2-methoxy-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2-methoxy-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]acetamide is CNc1nc2nc(-c3ccc(CNC(=O)COC)cc3)sc2c2c1ncn2C.

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

The InChIKey is OBWSHUOBYKYMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-20-17-14-15(25(2)10-22-14)16-18(23-17)24-19(28-16)12-6-4-11(5-7-12)8-21-13(26)9-27-3/h4-7,10H,8-9H2,1-3H3,(H,20,23)(H,21,26).

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

2-methoxy-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]acetamide has a molecular weight of 396.48 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 68825342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).