N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C22H30N4O2S2 — CID 4263542

About N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 4263542) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
• PubChem CID: 4263542
• Molecular Formula: C22H30N4O2S2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.18
• IUPAC Name: N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
• SMILES: COCCNc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3
• InChI: InChI=1S/C22H30N4O2S2/c1-12(2)9-15-14-11-28-22(3,4)10-13(14)16-17-18(30-20(16)24-15)19(23-7-8-27-5)26-21(25-17)29-6/h12H,7-11H2,1-6H3,(H,23,25,26)
• InChIKey: BLIINOXBUCMCIS-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 69.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?

The IUPAC name of N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 4263542) is N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

What is the SMILES notation for N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?

The canonical SMILES for N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is COCCNc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3.

What is the InChIKey of N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?

The InChIKey is BLIINOXBUCMCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-12(2)9-15-14-11-28-22(3,4)10-13(14)16-17-18(30-20(16)24-15)19(23-7-8-27-5)26-21(25-17)29-6/h12H,7-11H2,1-6H3,(H,23,25,26).

What are the key properties of N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?

N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine has a molecular weight of 446.64 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is sourced from PubChem (CID 4263542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).