4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one

C18H17N5O4S — CID 146069911

IUPAC4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one
SMILESO=C1NCCN(S(=O)(=O)c2ccccc2)C1Cc1nc(-c2ccncc2)no1
InChIInChI=1S/C18H17N5O4S/c24-18-15(12-16-21-17(22-27-16)13-6-8-19-9-7-13)23(11-10-20-18)28(25,26)14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,20,24)
InChIKeyRUQPKBZSCUPLPR-UHFFFAOYSA-N
MW399.43 g/mol
LogP0.86
Rot. Bonds5

About 4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one

4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one (PubChem CID 146069911) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one
PubChem CID146069911
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one
SMILESO=C1NCCN(S(=O)(=O)c2ccccc2)C1Cc1nc(-c2ccncc2)no1
InChIInChI=1S/C18H17N5O4S/c24-18-15(12-16-21-17(22-27-16)13-6-8-19-9-7-13)23(11-10-20-18)28(25,26)14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,20,24)
InChIKeyRUQPKBZSCUPLPR-UHFFFAOYSA-N
XLogP0.86
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one?
The IUPAC name of 4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one (CID 146069911) is 4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one?
The canonical SMILES for 4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one is O=C1NCCN(S(=O)(=O)c2ccccc2)C1Cc1nc(-c2ccncc2)no1.
What is the InChIKey of 4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one?
The InChIKey is RUQPKBZSCUPLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c24-18-15(12-16-21-17(22-27-16)13-6-8-19-9-7-13)23(11-10-20-18)28(25,26)14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,20,24).
What are the key properties of 4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one?
4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one has a molecular weight of 399.43 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one is sourced from PubChem (CID 146069911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).