2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

C21H17N3O3S — CID 652022

IUPAC2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCC(Sc1nnc(-c2ccc(O)cc2)o1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H17N3O3S/c1-13(19(26)22-18-8-4-6-14-5-2-3-7-17(14)18)28-21-24-23-20(27-21)15-9-11-16(25)12-10-15/h2-13,25H,1H3,(H,22,26)
InChIKeyBOAJDIRDEVEOGW-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.71
Rot. Bonds5

About 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 652022) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
PubChem CID652022
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCC(Sc1nnc(-c2ccc(O)cc2)o1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H17N3O3S/c1-13(19(26)22-18-8-4-6-14-5-2-3-7-17(14)18)28-21-24-23-20(27-21)15-9-11-16(25)12-10-15/h2-13,25H,1H3,(H,22,26)
InChIKeyBOAJDIRDEVEOGW-UHFFFAOYSA-N
XLogP4.71
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (CID 652022) is 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is CC(Sc1nnc(-c2ccc(O)cc2)o1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The InChIKey is BOAJDIRDEVEOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13(19(26)22-18-8-4-6-14-5-2-3-7-17(14)18)28-21-24-23-20(27-21)15-9-11-16(25)12-10-15/h2-13,25H,1H3,(H,22,26).
What are the key properties of 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 391.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 652022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).