1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide

C24H28N6OS — CID 68685951

About 1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide

1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 68685951) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 68685951
• Molecular Formula: C24H28N6OS
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.20
• IUPAC Name: 1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide
• SMILES: CNc1nc2cc(-c3cccc(CNC(=O)C4CCN(C)CC4)c3)sc2c2c1ncn2C
• InChI: InChI=1S/C24H28N6OS/c1-25-23-20-21(30(3)14-27-20)22-18(28-23)12-19(32-22)17-6-4-5-15(11-17)13-26-24(31)16-7-9-29(2)10-8-16/h4-6,11-12,14,16H,7-10,13H2,1-3H3,(H,25,28)(H,26,31)
• InChIKey: LLQJIKDWROIPKZ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide (CID 68685951) is 1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide is CNc1nc2cc(-c3cccc(CNC(=O)C4CCN(C)CC4)c3)sc2c2c1ncn2C.

What is the InChIKey of 1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide?

The InChIKey is LLQJIKDWROIPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-25-23-20-21(30(3)14-27-20)22-18(28-23)12-19(32-22)17-6-4-5-15(11-17)13-26-24(31)16-7-9-29(2)10-8-16/h4-6,11-12,14,16H,7-10,13H2,1-3H3,(H,25,28)(H,26,31).

What are the key properties of 1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide?

1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 448.60 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[[3-[3-methyl-7-(methylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 68685951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).