3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol

C42H53N7O3S2 — CID 160993796

IUPAC3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol
SMILESC.CC(C)c1nc(-c2ccccc2)co1.CC(C)c1nnc(-c2cccc(O)c2)s1.CC(C)c1nnc(-c2cccnc2)s1.CCc1cc(C(C)C)on1
InChIInChI=1S/C12H13NO.C11H12N2OS.C10H11N3S.C8H13NO.CH4/c1-9(2)12-13-11(8-14-12)10-6-4-3-5-7-10;1-7(2)10-12-13-11(15-10)8-4-3-5-9(14)6-8;1-7(2)9-12-13-10(14-9)8-4-3-5-11-6-8;1-4-7-5-8(6(2)3)10-9-7;/h3-9H,1-2H3;3-7,14H,1-2H3;3-7H,1-2H3;5-6H,4H2,1-3H3;1H4
InChIKeyTUZAGJMCHKGING-UHFFFAOYSA-N
MW768.07 g/mol
LogP12.22
Rot. Bonds8

About 3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol

3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol (PubChem CID 160993796) has the molecular formula C42H53N7O3S2 and a molecular weight of 768.07 g/mol. Its IUPAC name is 3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol.

Molecular Properties

Compound Name3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol
PubChem CID160993796
Molecular FormulaC42H53N7O3S2
Molecular Weight768.07 g/mol
Exact Mass767.37
IUPAC Name3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol
SMILESC.CC(C)c1nc(-c2ccccc2)co1.CC(C)c1nnc(-c2cccc(O)c2)s1.CC(C)c1nnc(-c2cccnc2)s1.CCc1cc(C(C)C)on1
InChIInChI=1S/C12H13NO.C11H12N2OS.C10H11N3S.C8H13NO.CH4/c1-9(2)12-13-11(8-14-12)10-6-4-3-5-7-10;1-7(2)10-12-13-11(15-10)8-4-3-5-9(14)6-8;1-7(2)9-12-13-10(14-9)8-4-3-5-11-6-8;1-4-7-5-8(6(2)3)10-9-7;/h3-9H,1-2H3;3-7,14H,1-2H3;3-7H,1-2H3;5-6H,4H2,1-3H3;1H4
InChIKeyTUZAGJMCHKGING-UHFFFAOYSA-N
XLogP12.22
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.07
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol?
The IUPAC name of 3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol (CID 160993796) is 3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol.
What is the SMILES notation for 3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol?
The canonical SMILES for 3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol is C.CC(C)c1nc(-c2ccccc2)co1.CC(C)c1nnc(-c2cccc(O)c2)s1.CC(C)c1nnc(-c2cccnc2)s1.CCc1cc(C(C)C)on1.
What is the InChIKey of 3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol?
The InChIKey is TUZAGJMCHKGING-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO.C11H12N2OS.C10H11N3S.C8H13NO.CH4/c1-9(2)12-13-11(8-14-12)10-6-4-3-5-7-10;1-7(2)10-12-13-11(15-10)8-4-3-5-9(14)6-8;1-7(2)9-12-13-10(14-9)8-4-3-5-11-6-8;1-4-7-5-8(6(2)3)10-9-7;/h3-9H,1-2H3;3-7,14H,1-2H3;3-7H,1-2H3;5-6H,4H2,1-3H3;1H4.
What are the key properties of 3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol?
3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol has a molecular weight of 768.07 g/mol, XLogP of 12.22, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-propan-2-yl-1,2-oxazole;methane;4-phenyl-2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-pyridin-3-yl-1,3,4-thiadiazole;3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenol is sourced from PubChem (CID 160993796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).