3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide

C17H25N7O5S — CID 91950845

IUPAC3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide
SMILESCc1noc(-c2cncn(CCC(=O)NCCN3CCN(S(C)(=O)=O)CC3)c2=O)n1
InChIInChI=1S/C17H25N7O5S/c1-13-20-16(29-21-13)14-11-18-12-23(17(14)26)5-3-15(25)19-4-6-22-7-9-24(10-8-22)30(2,27)28/h11-12H,3-10H2,1-2H3,(H,19,25)
InChIKeyRPUXYKJKKNLNKF-UHFFFAOYSA-N
MW439.50 g/mol
LogP-1.31
Rot. Bonds8

About 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide

3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide (PubChem CID 91950845) has the molecular formula C17H25N7O5S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide
PubChem CID91950845
Molecular FormulaC17H25N7O5S
Molecular Weight439.50 g/mol
Exact Mass439.16
IUPAC Name3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide
SMILESCc1noc(-c2cncn(CCC(=O)NCCN3CCN(S(C)(=O)=O)CC3)c2=O)n1
InChIInChI=1S/C17H25N7O5S/c1-13-20-16(29-21-13)14-11-18-12-23(17(14)26)5-3-15(25)19-4-6-22-7-9-24(10-8-22)30(2,27)28/h11-12H,3-10H2,1-2H3,(H,19,25)
InChIKeyRPUXYKJKKNLNKF-UHFFFAOYSA-N
XLogP-1.31
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide?
The IUPAC name of 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide (CID 91950845) is 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide is Cc1noc(-c2cncn(CCC(=O)NCCN3CCN(S(C)(=O)=O)CC3)c2=O)n1.
What is the InChIKey of 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide?
The InChIKey is RPUXYKJKKNLNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O5S/c1-13-20-16(29-21-13)14-11-18-12-23(17(14)26)5-3-15(25)19-4-6-22-7-9-24(10-8-22)30(2,27)28/h11-12H,3-10H2,1-2H3,(H,19,25).
What are the key properties of 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide?
3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide has a molecular weight of 439.50 g/mol, XLogP of -1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide is sourced from PubChem (CID 91950845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).