5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole

C12H17N3O3S — CID 63771839

IUPAC5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(Cc2nc(C)cs2)no1
InChIInChI=1S/C12H17N3O3S/c1-4-16-12(17-5-2)11-14-9(15-18-11)6-10-13-8(3)7-19-10/h7,12H,4-6H2,1-3H3
InChIKeyHECVRKMVNGHIOH-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.50
Rot. Bonds7

About 5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole

5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole (PubChem CID 63771839) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole
PubChem CID63771839
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(Cc2nc(C)cs2)no1
InChIInChI=1S/C12H17N3O3S/c1-4-16-12(17-5-2)11-14-9(15-18-11)6-10-13-8(3)7-19-10/h7,12H,4-6H2,1-3H3
InChIKeyHECVRKMVNGHIOH-UHFFFAOYSA-N
XLogP2.50
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-2-methyl-1-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900079
2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222711
5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 55243059
[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 63846620
(S)-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898638
5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole
CID 63772870
5-[1-(azetidin-3-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole
CID 116682512
1-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351963
N-tert-butyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-amine
CID 55120861
N-ethyl-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 55123400
N,3,3-trimethyl-1-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352279
5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 63771999

Frequently Asked Questions

What is the IUPAC name of 5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole (CID 63771839) is 5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole is CCOC(OCC)c1nc(Cc2nc(C)cs2)no1.
What is the InChIKey of 5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is HECVRKMVNGHIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-4-16-12(17-5-2)11-14-9(15-18-11)6-10-13-8(3)7-19-10/h7,12H,4-6H2,1-3H3.
What are the key properties of 5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole?
5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 283.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 63771839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).