5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole

C21H25N5O3S — CID 110224733

IUPAC5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1nn(C(C)C)cc1S(=O)(=O)N1C2CCC(C2)[C@@H]1c1nc(-c2ccccc2)no1
InChIInChI=1S/C21H25N5O3S/c1-13(2)25-12-18(14(3)23-25)30(27,28)26-17-10-9-16(11-17)19(26)21-22-20(24-29-21)15-7-5-4-6-8-15/h4-8,12-13,16-17,19H,9-11H2,1-3H3/t16?,17?,19-/m1/s1
InChIKeyZTKUJPSWWNSXBB-FAFZWHIHSA-N
MW427.53 g/mol
LogP3.74
Rot. Bonds5

About 5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole

5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 110224733) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole
PubChem CID110224733
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1nn(C(C)C)cc1S(=O)(=O)N1C2CCC(C2)[C@@H]1c1nc(-c2ccccc2)no1
InChIInChI=1S/C21H25N5O3S/c1-13(2)25-12-18(14(3)23-25)30(27,28)26-17-10-9-16(11-17)19(26)21-22-20(24-29-21)15-7-5-4-6-8-15/h4-8,12-13,16-17,19H,9-11H2,1-3H3/t16?,17?,19-/m1/s1
InChIKeyZTKUJPSWWNSXBB-FAFZWHIHSA-N
XLogP3.74
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole with MolForge

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Related Compounds

(5-methylpyrazin-2-yl)-[(1R,3S,4S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 92562937
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071699
3-phenyl-5-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 24731346
5-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 155942953
1-[4-(3-phenyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 42346797
5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 171148663
5-[8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 171148687
3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole
CID 171148653
N,N-dicyclohexyl-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 42282291
5-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 178121281
[4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone
CID 44783720

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole (CID 110224733) is 5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole is Cc1nn(C(C)C)cc1S(=O)(=O)N1C2CCC(C2)[C@@H]1c1nc(-c2ccccc2)no1.
What is the InChIKey of 5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is ZTKUJPSWWNSXBB-FAFZWHIHSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-13(2)25-12-18(14(3)23-25)30(27,28)26-17-10-9-16(11-17)19(26)21-22-20(24-29-21)15-7-5-4-6-8-15/h4-8,12-13,16-17,19H,9-11H2,1-3H3/t16?,17?,19-/m1/s1.
What are the key properties of 5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole?
5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 427.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 110224733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).