N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C23H32N4S — CID 3848522

IUPACN-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCCCCN(CC)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCCC3
InChIInChI=1S/C23H32N4S/c1-5-7-12-27(6-2)22-21-20(24-14-25-22)19-17-11-9-8-10-16(17)18(13-15(3)4)26-23(19)28-21/h14-15H,5-13H2,1-4H3
InChIKeyHWNQWSISCMIWFR-UHFFFAOYSA-N
MW396.60 g/mol
LogP5.94
Rot. Bonds7

About N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 3848522) has the molecular formula C23H32N4S and a molecular weight of 396.60 g/mol. Its IUPAC name is N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

Compound NameN-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID3848522
Molecular FormulaC23H32N4S
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC NameN-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCCCCN(CC)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCCC3
InChIInChI=1S/C23H32N4S/c1-5-7-12-27(6-2)22-21-20(24-14-25-22)19-17-11-9-8-10-16(17)18(13-15(3)4)26-23(19)28-21/h14-15H,5-13H2,1-4H3
InChIKeyHWNQWSISCMIWFR-UHFFFAOYSA-N
XLogP5.94
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The IUPAC name of N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 3848522) is N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.
What is the SMILES notation for N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The canonical SMILES for N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is CCCCN(CC)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCCC3.
What is the InChIKey of N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The InChIKey is HWNQWSISCMIWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4S/c1-5-7-12-27(6-2)22-21-20(24-14-25-22)19-17-11-9-8-10-16(17)18(13-15(3)4)26-23(19)28-21/h14-15H,5-13H2,1-4H3.
What are the key properties of N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 396.60 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 3848522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).