3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C26H25N3O4S — CID 4259260

IUPAC3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc(-c3ccc(C)cc3)cs2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C26H25N3O4S/c1-18-3-6-20(7-4-18)22-17-34-26(28-22)21(15-27)13-19-5-8-23(24(14-19)31-2)33-16-25(30)29-9-11-32-12-10-29/h3-8,13-14,17H,9-12,16H2,1-2H3
InChIKeyHKPLXDYDXATAQD-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.43
Rot. Bonds7

About 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 4259260) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID4259260
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc(-c3ccc(C)cc3)cs2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C26H25N3O4S/c1-18-3-6-20(7-4-18)22-17-34-26(28-22)21(15-27)13-19-5-8-23(24(14-19)31-2)33-16-25(30)29-9-11-32-12-10-29/h3-8,13-14,17H,9-12,16H2,1-2H3
InChIKeyHKPLXDYDXATAQD-UHFFFAOYSA-N
XLogP4.43
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6172603
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile
CID 3734347
[4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate
CID 3472207
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 110531810
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 4053706
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18864221
3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3988319
2-[2-methoxy-4-[(Z)-[(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 9059552

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 4259260) is 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cc(C=C(C#N)c2nc(-c3ccc(C)cc3)cs2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is HKPLXDYDXATAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-18-3-6-20(7-4-18)22-17-34-26(28-22)21(15-27)13-19-5-8-23(24(14-19)31-2)33-16-25(30)29-9-11-32-12-10-29/h3-8,13-14,17H,9-12,16H2,1-2H3.
What are the key properties of 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 475.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4259260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).