(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate

C14H13N5O3S — CID 55701238

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate
SMILESO=C(CCNc1ncccn1)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C14H13N5O3S/c20-12(2-6-17-14-15-4-1-5-16-14)21-8-11-18-13(19-22-11)10-3-7-23-9-10/h1,3-5,7,9H,2,6,8H2,(H,15,16,17)
InChIKeyCIMTULCSXKQBGA-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.13
Rot. Bonds7

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 55701238) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate
PubChem CID55701238
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate
SMILESO=C(CCNc1ncccn1)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C14H13N5O3S/c20-12(2-6-17-14-15-4-1-5-16-14)21-8-11-18-13(19-22-11)10-3-7-23-9-10/h1,3-5,7,9H,2,6,8H2,(H,15,16,17)
InChIKeyCIMTULCSXKQBGA-UHFFFAOYSA-N
XLogP2.13
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(pyrimidin-2-ylamino)propanoate
CID 55998602
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate
CID 24520869
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55476823
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 27293080
(4-pyrazol-1-ylphenyl)methyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 33078666
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977238
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310620
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43214779
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2,5-difluorophenyl)sulfanylacetate
CID 9001071

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate (CID 55701238) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate is O=C(CCNc1ncccn1)OCc1nc(-c2ccsc2)no1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is CIMTULCSXKQBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c20-12(2-6-17-14-15-4-1-5-16-14)21-8-11-18-13(19-22-11)10-3-7-23-9-10/h1,3-5,7,9H,2,6,8H2,(H,15,16,17).
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 331.36 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 55701238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).