N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine

C22H36N4OS2 — CID 4561940

IUPACN',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine
SMILESCCCSc1nc(NCCCN(CC)CC)c2c3c(sc2n1)COC(C)(CC)C3
InChIInChI=1S/C22H36N4OS2/c1-6-13-28-21-24-19(23-11-10-12-26(8-3)9-4)18-16-14-22(5,7-2)27-15-17(16)29-20(18)25-21/h6-15H2,1-5H3,(H,23,24,25)
InChIKeyREESQEDXJDWUTB-UHFFFAOYSA-N
MW436.69 g/mol
LogP5.58
Rot. Bonds11

About N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine

N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine (PubChem CID 4561940) has the molecular formula C22H36N4OS2 and a molecular weight of 436.69 g/mol. Its IUPAC name is N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine
PubChem CID4561940
Molecular FormulaC22H36N4OS2
Molecular Weight436.69 g/mol
Exact Mass436.23
IUPAC NameN',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine
SMILESCCCSc1nc(NCCCN(CC)CC)c2c3c(sc2n1)COC(C)(CC)C3
InChIInChI=1S/C22H36N4OS2/c1-6-13-28-21-24-19(23-11-10-12-26(8-3)9-4)18-16-14-22(5,7-2)27-15-17(16)29-20(18)25-21/h6-15H2,1-5H3,(H,23,24,25)
InChIKeyREESQEDXJDWUTB-UHFFFAOYSA-N
XLogP5.58
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.69
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine (CID 4561940) is N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine is CCCSc1nc(NCCCN(CC)CC)c2c3c(sc2n1)COC(C)(CC)C3.
What is the InChIKey of N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine?
The InChIKey is REESQEDXJDWUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4OS2/c1-6-13-28-21-24-19(23-11-10-12-26(8-3)9-4)18-16-14-22(5,7-2)27-15-17(16)29-20(18)25-21/h6-15H2,1-5H3,(H,23,24,25).
What are the key properties of N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine?
N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine has a molecular weight of 436.69 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine is sourced from PubChem (CID 4561940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).