12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide

C17H23N7OS — CID 58801570

About 12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide

12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide (PubChem CID 58801570) has the molecular formula C17H23N7OS and a molecular weight of 373.49 g/mol. Its IUPAC name is 12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide.

Molecular Properties

• Compound Name: 12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
• PubChem CID: 58801570
• Molecular Formula: C17H23N7OS
• Molecular Weight: 373.49 g/mol
• Exact Mass: 373.17
• IUPAC Name: 12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
• SMILES: CNc1nc2sc(C(=O)NCCN3CCCCC3)nc2c2c1ncn2C
• InChI: InChI=1S/C17H23N7OS/c1-18-14-11-13(23(2)10-20-11)12-16(22-14)26-17(21-12)15(25)19-6-9-24-7-4-3-5-8-24/h10H,3-9H2,1-2H3,(H,18,22)(H,19,25)
• InChIKey: QNHWVRLQWGBDBJ-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.49
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide (CID 58801570) is 12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide.

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

The canonical SMILES for 12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide is CNc1nc2sc(C(=O)NCCN3CCCCC3)nc2c2c1ncn2C.

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

The InChIKey is QNHWVRLQWGBDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7OS/c1-18-14-11-13(23(2)10-20-11)12-16(22-14)26-17(21-12)15(25)19-6-9-24-7-4-3-5-8-24/h10H,3-9H2,1-2H3,(H,18,22)(H,19,25).

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

12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide has a molecular weight of 373.49 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide is sourced from PubChem (CID 58801570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).