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

C16H19N3O4S — CID 47061215

IUPAC2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole
SMILESCC(C)c1noc(CS(=O)(=O)CCCc2nc3ccccc3o2)n1
InChIInChI=1S/C16H19N3O4S/c1-11(2)16-18-15(23-19-16)10-24(20,21)9-5-8-14-17-12-6-3-4-7-13(12)22-14/h3-4,6-7,11H,5,8-10H2,1-2H3
InChIKeyMIDDWQZSMFUWHF-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.88
Rot. Bonds7

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

2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole (PubChem CID 47061215) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole
PubChem CID47061215
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole
SMILESCC(C)c1noc(CS(=O)(=O)CCCc2nc3ccccc3o2)n1
InChIInChI=1S/C16H19N3O4S/c1-11(2)16-18-15(23-19-16)10-24(20,21)9-5-8-14-17-12-6-3-4-7-13(12)22-14/h3-4,6-7,11H,5,8-10H2,1-2H3
InChIKeyMIDDWQZSMFUWHF-UHFFFAOYSA-N
XLogP2.88
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole (CID 47061215) is 2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole is CC(C)c1noc(CS(=O)(=O)CCCc2nc3ccccc3o2)n1.
What is the InChIKey of 2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole?
The InChIKey is MIDDWQZSMFUWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11(2)16-18-15(23-19-16)10-24(20,21)9-5-8-14-17-12-6-3-4-7-13(12)22-14/h3-4,6-7,11H,5,8-10H2,1-2H3.
What are the key properties of 2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole?
2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole has a molecular weight of 349.41 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propyl]-1,3-benzoxazole is sourced from PubChem (CID 47061215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).