(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate

C19H18N2O5S — CID 18091511

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C19H18N2O5S/c22-19(25-11-17-20-18(21-26-17)14-7-9-27-12-14)13-3-5-15(6-4-13)24-10-16-2-1-8-23-16/h3-7,9,12,16H,1-2,8,10-11H2
InChIKeyBKVXMGYYMPJLEM-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.71
Rot. Bonds7

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate (PubChem CID 18091511) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
PubChem CID18091511
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C19H18N2O5S/c22-19(25-11-17-20-18(21-26-17)14-7-9-27-12-14)13-3-5-15(6-4-13)24-10-16-2-1-8-23-16/h3-7,9,12,16H,1-2,8,10-11H2
InChIKeyBKVXMGYYMPJLEM-UHFFFAOYSA-N
XLogP3.71
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 42915833
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
(3-phenyl-1,2-oxazol-5-yl)methyl 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 37142164
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
(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 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18276017
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-oxazol-5-yl)benzoate
CID 55835338
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 27304352
4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 54908982
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
(2-ethoxyphenyl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 55323446
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate
CID 26763453

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate (CID 18091511) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate is O=C(OCc1nc(-c2ccsc2)no1)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is BKVXMGYYMPJLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c22-19(25-11-17-20-18(21-26-17)14-7-9-27-12-14)13-3-5-15(6-4-13)24-10-16-2-1-8-23-16/h3-7,9,12,16H,1-2,8,10-11H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 386.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 18091511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).