2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one

C21H28N4O4S — CID 1453639

IUPAC2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1
InChIInChI=1S/C21H28N4O4S/c1-15(2)21(26)24-13-9-17(10-14-24)20-22-19(23-29-20)16-5-7-18(8-6-16)30(27,28)25-11-3-4-12-25/h5-8,15,17H,3-4,9-14H2,1-2H3
InChIKeyMJHBEZDZCTZTFS-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.88
Rot. Bonds5

About 2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 1453639) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID1453639
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1
InChIInChI=1S/C21H28N4O4S/c1-15(2)21(26)24-13-9-17(10-14-24)20-22-19(23-29-20)16-5-7-18(8-6-16)30(27,28)25-11-3-4-12-25/h5-8,15,17H,3-4,9-14H2,1-2H3
InChIKeyMJHBEZDZCTZTFS-UHFFFAOYSA-N
XLogP2.88
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one (CID 1453639) is 2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1.
What is the InChIKey of 2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is MJHBEZDZCTZTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-15(2)21(26)24-13-9-17(10-14-24)20-22-19(23-29-20)16-5-7-18(8-6-16)30(27,28)25-11-3-4-12-25/h5-8,15,17H,3-4,9-14H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 432.55 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 1453639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).