2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole

C13H13N3O2S — CID 52557868

IUPAC2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole
SMILESCCCc1noc(CSc2nc3ccccc3o2)n1
InChIInChI=1S/C13H13N3O2S/c1-2-5-11-15-12(18-16-11)8-19-13-14-9-6-3-4-7-10(9)17-13/h3-4,6-7H,2,5,8H2,1H3
InChIKeyPHXQCJLTTHNGDM-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.46
Rot. Bonds5

About 2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole

2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 52557868) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole
PubChem CID52557868
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole
SMILESCCCc1noc(CSc2nc3ccccc3o2)n1
InChIInChI=1S/C13H13N3O2S/c1-2-5-11-15-12(18-16-11)8-19-13-14-9-6-3-4-7-10(9)17-13/h3-4,6-7H,2,5,8H2,1H3
InChIKeyPHXQCJLTTHNGDM-UHFFFAOYSA-N
XLogP3.46
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 114218151
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole
CID 18135962
5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 47146324
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide
CID 71296596
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
6-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-N-ethylpyridin-2-amine
CID 62886533
5-[(4-fluorophenyl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 134040236
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide
CID 50810405
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 50810467
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366787

Frequently Asked Questions

What is the IUPAC name of 2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole (CID 52557868) is 2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole is CCCc1noc(CSc2nc3ccccc3o2)n1.
What is the InChIKey of 2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is PHXQCJLTTHNGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-5-11-15-12(18-16-11)8-19-13-14-9-6-3-4-7-10(9)17-13/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole?
2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 275.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 52557868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).