(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate

C24H22N4O6S — CID 42588560

IUPAC(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc([C@H](CC(=O)Oc2nsnc2N2CCOCC2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H22N4O6S/c1-32-16-8-6-15(7-9-16)19(28-23(30)17-4-2-3-5-18(17)24(28)31)14-20(29)34-22-21(25-35-26-22)27-10-12-33-13-11-27/h2-9,19H,10-14H2,1H3/t19-/m0/s1
InChIKeyOCOJYHONPCIILS-IBGZPJMESA-N
MW494.53 g/mol
LogP2.72
Rot. Bonds7

About (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate

(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate (PubChem CID 42588560) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate
PubChem CID42588560
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC Name(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc([C@H](CC(=O)Oc2nsnc2N2CCOCC2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H22N4O6S/c1-32-16-8-6-15(7-9-16)19(28-23(30)17-4-2-3-5-18(17)24(28)31)14-20(29)34-22-21(25-35-26-22)27-10-12-33-13-11-27/h2-9,19H,10-14H2,1H3/t19-/m0/s1
InChIKeyOCOJYHONPCIILS-IBGZPJMESA-N
XLogP2.72
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 3121010
methyl 2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]acetate
CID 666373
4-(4-benzhydryloxy-1,2,5-thiadiazol-3-yl)morpholine
CID 43949546
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
[(Z)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]urea
CID 42426581
3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 64527154
(3R)-3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 8022836
2-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9125179
(3R)-3-(1,3-dioxoisoindol-2-yl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 7332926
2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine;oxalic acid
CID 171156320
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,2-diphenylacetamide
CID 2467575
(3R)-3-(1,3-dioxoisoindol-2-yl)-3-(4-propan-2-yloxyphenyl)propanoate
CID 7332925

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate (CID 42588560) is (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate is COc1ccc([C@H](CC(=O)Oc2nsnc2N2CCOCC2)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate?
The InChIKey is OCOJYHONPCIILS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22N4O6S/c1-32-16-8-6-15(7-9-16)19(28-23(30)17-4-2-3-5-18(17)24(28)31)14-20(29)34-22-21(25-35-26-22)27-10-12-33-13-11-27/h2-9,19H,10-14H2,1H3/t19-/m0/s1.
What are the key properties of (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate?
(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate has a molecular weight of 494.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 42588560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).