5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine

C21H21N5O4S — CID 166355568

IUPAC5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3noc(Cc4ccc(S(=O)(=O)N5CCCCC5)cc4)n3)ccc2o1
InChIInChI=1S/C21H21N5O4S/c22-21-23-17-13-15(6-9-18(17)29-21)20-24-19(30-25-20)12-14-4-7-16(8-5-14)31(27,28)26-10-2-1-3-11-26/h4-9,13H,1-3,10-12H2,(H2,22,23)
InChIKeyJJQHDXBXUWJYOO-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.23
Rot. Bonds5

About 5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine

5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 166355568) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine
PubChem CID166355568
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3noc(Cc4ccc(S(=O)(=O)N5CCCCC5)cc4)n3)ccc2o1
InChIInChI=1S/C21H21N5O4S/c22-21-23-17-13-15(6-9-18(17)29-21)20-24-19(30-25-20)12-14-4-7-16(8-5-14)31(27,28)26-10-2-1-3-11-26/h4-9,13H,1-3,10-12H2,(H2,22,23)
InChIKeyJJQHDXBXUWJYOO-UHFFFAOYSA-N
XLogP3.23
TPSA128.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075221
1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 166355612
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
CID 167826836
5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 166355554
5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075347
3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
CID 167863879
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 60597298
N-[4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
CID 53075358
5-[(3-methylphenoxy)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 46329211
5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine
CID 2128630
5-(3-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075263

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine (CID 166355568) is 5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3noc(Cc4ccc(S(=O)(=O)N5CCCCC5)cc4)n3)ccc2o1.
What is the InChIKey of 5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is JJQHDXBXUWJYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c22-21-23-17-13-15(6-9-18(17)29-21)20-24-19(30-25-20)12-14-4-7-16(8-5-14)31(27,28)26-10-2-1-3-11-26/h4-9,13H,1-3,10-12H2,(H2,22,23).
What are the key properties of 5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine?
5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 439.50 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 166355568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).