2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole

C18H15N3O2S — CID 9006339

IUPAC2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole
SMILESc1ccc(-c2noc(CCCSc3nc4ccccc4o3)n2)cc1
InChIInChI=1S/C18H15N3O2S/c1-2-7-13(8-3-1)17-20-16(23-21-17)11-6-12-24-18-19-14-9-4-5-10-15(14)22-18/h1-5,7-10H,6,11-12H2
InChIKeyHQONSUQXCAWWMJ-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.60
Rot. Bonds6

About 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole

2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole (PubChem CID 9006339) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole
PubChem CID9006339
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole
SMILESc1ccc(-c2noc(CCCSc3nc4ccccc4o3)n2)cc1
InChIInChI=1S/C18H15N3O2S/c1-2-7-13(8-3-1)17-20-16(23-21-17)11-6-12-24-18-19-14-9-4-5-10-15(14)22-18/h1-5,7-10H,6,11-12H2
InChIKeyHQONSUQXCAWWMJ-UHFFFAOYSA-N
XLogP4.60
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole
CID 52557868
5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583186
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole
CID 18135962
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 8580485
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide
CID 555647

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole (CID 9006339) is 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole is c1ccc(-c2noc(CCCSc3nc4ccccc4o3)n2)cc1.
What is the InChIKey of 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole?
The InChIKey is HQONSUQXCAWWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-2-7-13(8-3-1)17-20-16(23-21-17)11-6-12-24-18-19-14-9-4-5-10-15(14)22-18/h1-5,7-10H,6,11-12H2.
What are the key properties of 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole?
2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole has a molecular weight of 337.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 9006339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).