11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C21H32N6OS — CID 176791410

About 11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 176791410) has the molecular formula C21H32N6OS and a molecular weight of 416.60 g/mol. Its IUPAC name is 11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

• Compound Name: 11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
• PubChem CID: 176791410
• Molecular Formula: C21H32N6OS
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.24
• IUPAC Name: 11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
• SMILES: CCCCc1nc2c(N)nc3cc(C4CCN(CCOCCN)CC4)sc3c2[nH]1
• InChI: InChI=1S/C21H32N6OS/c1-2-3-4-17-25-18-19(26-17)21(23)24-15-13-16(29-20(15)18)14-5-8-27(9-6-14)10-12-28-11-7-22/h13-14H,2-12,22H2,1H3,(H2,23,24)(H,25,26)
• InChIKey: OJVJVAHDNNZPKP-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 106.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.60
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?

The IUPAC name of 11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 176791410) is 11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

What is the SMILES notation for 11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?

The canonical SMILES for 11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is CCCCc1nc2c(N)nc3cc(C4CCN(CCOCCN)CC4)sc3c2[nH]1.

What is the InChIKey of 11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?

The InChIKey is OJVJVAHDNNZPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6OS/c1-2-3-4-17-25-18-19(26-17)21(23)24-15-13-16(29-20(15)18)14-5-8-27(9-6-14)10-12-28-11-7-22/h13-14H,2-12,22H2,1H3,(H2,23,24)(H,25,26).

What are the key properties of 11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?

11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 416.60 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 176791410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).