4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile

C26H30N4O3S — CID 91573623

IUPAC4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile
SMILESCCCCC(Oc1ccc(C#N)cc1)Oc1ccc(-c2nc(NC)sc2N2CCOCC2)cc1
InChIInChI=1S/C26H30N4O3S/c1-3-4-5-23(32-21-10-6-19(18-27)7-11-21)33-22-12-8-20(9-13-22)24-25(34-26(28-2)29-24)30-14-16-31-17-15-30/h6-13,23H,3-5,14-17H2,1-2H3,(H,28,29)
InChIKeyREAGYMLDGFNBHR-UHFFFAOYSA-N
MW478.62 g/mol
LogP5.53
Rot. Bonds10

About 4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile

4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile (PubChem CID 91573623) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile
PubChem CID91573623
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile
SMILESCCCCC(Oc1ccc(C#N)cc1)Oc1ccc(-c2nc(NC)sc2N2CCOCC2)cc1
InChIInChI=1S/C26H30N4O3S/c1-3-4-5-23(32-21-10-6-19(18-27)7-11-21)33-22-12-8-20(9-13-22)24-25(34-26(28-2)29-24)30-14-16-31-17-15-30/h6-13,23H,3-5,14-17H2,1-2H3,(H,28,29)
InChIKeyREAGYMLDGFNBHR-UHFFFAOYSA-N
XLogP5.53
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile?
The IUPAC name of 4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile (CID 91573623) is 4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile.
What is the SMILES notation for 4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile?
The canonical SMILES for 4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile is CCCCC(Oc1ccc(C#N)cc1)Oc1ccc(-c2nc(NC)sc2N2CCOCC2)cc1.
What is the InChIKey of 4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile?
The InChIKey is REAGYMLDGFNBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-3-4-5-23(32-21-10-6-19(18-27)7-11-21)33-22-12-8-20(9-13-22)24-25(34-26(28-2)29-24)30-14-16-31-17-15-30/h6-13,23H,3-5,14-17H2,1-2H3,(H,28,29).
What are the key properties of 4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile?
4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile has a molecular weight of 478.62 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[2-(methylamino)-5-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzonitrile is sourced from PubChem (CID 91573623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).