10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane

C22H38N2O3S — CID 175801923

IUPAC10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane
SMILESC1CC2CCOC3NSC4CNCC(C5CCC(CC5)OCCOC(C1)C2)C34
InChIInChI=1S/C22H38N2O3S/c1-2-15-8-9-27-22-21-19(13-23-14-20(21)28-24-22)16-4-6-17(7-5-16)25-10-11-26-18(3-1)12-15/h15-24H,1-14H2
InChIKeyJXWKSATUQZTORX-UHFFFAOYSA-N
MW410.62 g/mol
LogP3.34
Rot. Bonds

About 10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane

10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane (PubChem CID 175801923) has the molecular formula C22H38N2O3S and a molecular weight of 410.62 g/mol. Its IUPAC name is 10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane.

Molecular Properties

Compound Name10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane
PubChem CID175801923
Molecular FormulaC22H38N2O3S
Molecular Weight410.62 g/mol
Exact Mass410.26
IUPAC Name10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane
SMILESC1CC2CCOC3NSC4CNCC(C5CCC(CC5)OCCOC(C1)C2)C34
InChIInChI=1S/C22H38N2O3S/c1-2-15-8-9-27-22-21-19(13-23-14-20(21)28-24-22)16-4-6-17(7-5-16)25-10-11-26-18(3-1)12-15/h15-24H,1-14H2
InChIKeyJXWKSATUQZTORX-UHFFFAOYSA-N
XLogP3.34
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane with MolForge

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Related Compounds

20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane
CID 175801989
2-oxa-7-azabicyclo[3.3.2]decane
CID 118209690
(1S,7R)-4-azatricyclo[5.2.1.02,6]decane
CID 55254914
2,7-dioxabicyclo[7.2.1]dodecane
CID 45098511
2-oxa-5-azabicyclo[5.1.1]nonane
CID 118209751
2-oxa-5,8-diazabicyclo[4.3.1]decane;dihydrochloride
CID 57426967
(3aR)-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-pentaleno[1,2-c]pyrrole
CID 170152236
5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 174198875
2-cyclopropyloxetane
CID 102488279
6-oxa-3-azabicyclo[3.2.1]octane
CID 54594726
(2R,6S,8S)-4-azatricyclo[4.4.0.02,8]decane
CID 55288326
2-cyclobutyl-3-cyclopropylazetidine
CID 131197284

Frequently Asked Questions

What is the IUPAC name of 10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane?
The IUPAC name of 10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane (CID 175801923) is 10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane.
What is the SMILES notation for 10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane?
The canonical SMILES for 10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane is C1CC2CCOC3NSC4CNCC(C5CCC(CC5)OCCOC(C1)C2)C34.
What is the InChIKey of 10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane?
The InChIKey is JXWKSATUQZTORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O3S/c1-2-15-8-9-27-22-21-19(13-23-14-20(21)28-24-22)16-4-6-17(7-5-16)25-10-11-26-18(3-1)12-15/h15-24H,1-14H2.
What are the key properties of 10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane?
10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane has a molecular weight of 410.62 g/mol, XLogP of 3.34, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane is sourced from PubChem (CID 175801923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).