5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole

C21H26N4O2S — CID 35364425

IUPAC5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(CSc2ncc(-c3ccccc3)n2C[C@@H]2CCCO2)no1
InChIInChI=1S/C21H26N4O2S/c1-21(2,3)19-23-18(24-27-19)14-28-20-22-12-17(15-8-5-4-6-9-15)25(20)13-16-10-7-11-26-16/h4-6,8-9,12,16H,7,10-11,13-14H2,1-3H3/t16-/m0/s1
InChIKeyRIJYHYSLHPBVAB-INIZCTEOSA-N
MW398.53 g/mol
LogP4.70
Rot. Bonds6

About 5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 35364425) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID35364425
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(CSc2ncc(-c3ccccc3)n2C[C@@H]2CCCO2)no1
InChIInChI=1S/C21H26N4O2S/c1-21(2,3)19-23-18(24-27-19)14-28-20-22-12-17(15-8-5-4-6-9-15)25(20)13-16-10-7-11-26-16/h4-6,8-9,12,16H,7,10-11,13-14H2,1-3H3/t16-/m0/s1
InChIKeyRIJYHYSLHPBVAB-INIZCTEOSA-N
XLogP4.70
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

Analyze 5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-2H-tetrazole
CID 138038590
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 35361433
1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole
CID 138038844
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135459349
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
9-methyl-2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 42933006
1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
CID 30805113
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 35362740
N-(4-acetylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169947

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 35364425) is 5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole is CC(C)(C)c1nc(CSc2ncc(-c3ccccc3)n2C[C@@H]2CCCO2)no1.
What is the InChIKey of 5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is RIJYHYSLHPBVAB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-21(2,3)19-23-18(24-27-19)14-28-20-22-12-17(15-8-5-4-6-9-15)25(20)13-16-10-7-11-26-16/h4-6,8-9,12,16H,7,10-11,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 398.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 35364425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).