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

C22H31N5O4S — CID 1383723

IUPAC2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)no2)CC1
InChIInChI=1S/C22H31N5O4S/c1-16(2)22(28)26-10-8-18(9-11-26)21-23-20(24-31-21)17-4-6-19(7-5-17)32(29,30)27-14-12-25(3)13-15-27/h4-7,16,18H,8-15H2,1-3H3
InChIKeyYNMQDSOZPBEXSH-UHFFFAOYSA-N
MW461.59 g/mol
LogP2.03
Rot. Bonds5

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

2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 1383723) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID1383723
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Name2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)no2)CC1
InChIInChI=1S/C22H31N5O4S/c1-16(2)22(28)26-10-8-18(9-11-26)21-23-20(24-31-21)17-4-6-19(7-5-17)32(29,30)27-14-12-25(3)13-15-27/h4-7,16,18H,8-15H2,1-3H3
InChIKeyYNMQDSOZPBEXSH-UHFFFAOYSA-N
XLogP2.03
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-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

Related Compounds

4-{5-[(2S,3S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)butan-2-yl]-1,2,4-oxadiazol-3-yl}benzene-1-sulfonamide
CID 23645697
N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzamide
CID 162365383
N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365455
4-[5-(1-Cyclopropanecarbonyl-piperidin-4-yl)-[1,2,4]oxadiazol-3-yl]-N-(tetrahydro-furan-2-ylmethyl)-benzenesulfonamide
CID 645259
4-{3-[4-(Pyrrolidine-1-sulfonyl)-phenyl]-[1,2,4]oxadiazol-5-yl}-piperidine-1-carboxylic acid cyclohexylamide
CID 650981
N-Benzyl-4-[5-(1-methanesulfonyl-piperidin-3-yl)-[1,2,4]oxadiazol-3-yl]-benzenesulfonamide
CID 652610
2-Methyl-1-(4-{3-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,2,4]oxadiazol-5-yl}-piperidin-1-yl)-propan-1-one
CID 1453639
Cyclopropyl-(4-{3-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,2,4]oxadiazol-5-yl}-piperidin-1-yl)-methanone
CID 1453643
(4-{3-[4-(Morpholine-4-sulfonyl)-phenyl]-[1,2,4]oxadiazol-5-yl}-piperidin-1-yl)-phenyl-methanone
CID 1453664
2-Cyclohexyl-1-(4-{3-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,2,4]oxadiazol-5-yl}-piperidin-1-yl)-ethanone
CID 3225852
2-Cyclohexyl-1-(3-{3-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,2,4]oxadiazol-5-yl}-piperidin-1-yl)-ethanone
CID 3226204
4-{3-[4-(Pyrrolidine-1-sulfonyl)phenyl]-1,2,4-oxadiazol-5-YL}-1-[4-(trifluoromethyl)benzoyl]piperidine
CID 16014056

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one (CID 1383723) is 2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)no2)CC1.
What is the InChIKey of 2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is YNMQDSOZPBEXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-16(2)22(28)26-10-8-18(9-11-26)21-23-20(24-31-21)17-4-6-19(7-5-17)32(29,30)27-14-12-25(3)13-15-27/h4-7,16,18H,8-15H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 461.59 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 1383723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).