N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C13H16N4O2S — CID 39161750

About N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 39161750) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 39161750
• Molecular Formula: C13H16N4O2S
• Molecular Weight: 292.36 g/mol
• Exact Mass: 292.10
• IUPAC Name: N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)NCCN)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C13H16N4O2S/c1-7-9-12(20-10(7)11(18)15-5-4-14)16-8-3-2-6-17(8)13(9)19/h2-6,14H2,1H3,(H,15,18)
• InChIKey: CCBIDRMPDVVTSG-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 90.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.36
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 39161750) is N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NCCN)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is CCBIDRMPDVVTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-7-9-12(20-10(7)11(18)15-5-4-14)16-8-3-2-6-17(8)13(9)19/h2-6,14H2,1H3,(H,15,18).

What are the key properties of N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 292.36 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 39161750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).