4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine

C21H26N4O4S2 — CID 90400751

IUPAC4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine
SMILESCSCCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H26N4O4S2/c1-30-12-11-29-15-25-19-4-3-17(31(2,26)27)14-18(19)21(23-25)16-5-6-22-20(13-16)24-7-9-28-10-8-24/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyFOUDRWHQPZAYLK-UHFFFAOYSA-N
MW462.60 g/mol
LogP2.68
Rot. Bonds8

About 4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine

4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine (PubChem CID 90400751) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine
PubChem CID90400751
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine
SMILESCSCCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H26N4O4S2/c1-30-12-11-29-15-25-19-4-3-17(31(2,26)27)14-18(19)21(23-25)16-5-6-22-20(13-16)24-7-9-28-10-8-24/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyFOUDRWHQPZAYLK-UHFFFAOYSA-N
XLogP2.68
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine (CID 90400751) is 4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine is CSCCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine?
The InChIKey is FOUDRWHQPZAYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-30-12-11-29-15-25-19-4-3-17(31(2,26)27)14-18(19)21(23-25)16-5-6-22-20(13-16)24-7-9-28-10-8-24/h3-6,13-14H,7-12,15H2,1-2H3.
What are the key properties of 4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine?
4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine has a molecular weight of 462.60 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-methylsulfanylethoxymethyl)-5-methylsulfonylindazol-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 90400751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).