N-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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

C23H32N4OS2 — CID 3375604

About N-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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 3375604) has the molecular formula C23H32N4OS2 and a molecular weight of 444.67 g/mol. Its IUPAC name is N-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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: 3375604
• Molecular Formula: C23H32N4OS2
• Molecular Weight: 444.67 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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: CCCCN(C)c1nc(SC)nc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3
• InChI: InChI=1S/C23H32N4OS2/c1-8-9-10-27(6)20-19-18(25-22(26-20)29-7)16-14-11-23(4,5)28-12-15(14)17(13(2)3)24-21(16)30-19/h13H,8-12H2,1-7H3
• InChIKey: QQDFAQKOOBZANY-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 51.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.67
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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 3375604) is N-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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 CCCCN(C)c1nc(SC)nc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3.

What is the InChIKey of N-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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 QQDFAQKOOBZANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS2/c1-8-9-10-27(6)20-19-18(25-22(26-20)29-7)16-14-11-23(4,5)28-12-15(14)17(13(2)3)24-21(16)30-19/h13H,8-12H2,1-7H3.

What are the key properties of N-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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 444.67 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N,4,4-trimethyl-15-methylsulfanyl-8-propan-2-yl-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 3375604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).