2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol

C19H24N4O2S — CID 2037210

IUPAC2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol
SMILESCC(C)c1nc2sc3c(NCCOCCO)ncnc3c2c2c1CCC2
InChIInChI=1S/C19H24N4O2S/c1-11(2)15-13-5-3-4-12(13)14-16-17(26-19(14)23-15)18(22-10-21-16)20-6-8-25-9-7-24/h10-11,24H,3-9H2,1-2H3,(H,20,21,22)
InChIKeyOCYSUAQILNHXLE-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.27
Rot. Bonds7

About 2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol

2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol (PubChem CID 2037210) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol
PubChem CID2037210
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol
SMILESCC(C)c1nc2sc3c(NCCOCCO)ncnc3c2c2c1CCC2
InChIInChI=1S/C19H24N4O2S/c1-11(2)15-13-5-3-4-12(13)14-16-17(26-19(14)23-15)18(22-10-21-16)20-6-8-25-9-7-24/h10-11,24H,3-9H2,1-2H3,(H,20,21,22)
InChIKeyOCYSUAQILNHXLE-UHFFFAOYSA-N
XLogP3.27
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol (CID 2037210) is 2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol is CC(C)c1nc2sc3c(NCCOCCO)ncnc3c2c2c1CCC2.
What is the InChIKey of 2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol?
The InChIKey is OCYSUAQILNHXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-11(2)15-13-5-3-4-12(13)14-16-17(26-19(14)23-15)18(22-10-21-16)20-6-8-25-9-7-24/h10-11,24H,3-9H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol?
2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol has a molecular weight of 372.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]ethoxy]ethanol is sourced from PubChem (CID 2037210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).