2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

C18H24N4O2S — CID 120865038

IUPAC2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCNC(C)Cc1noc(-c2ccccc2SCC(=O)N2CCCC2)n1
InChIInChI=1S/C18H24N4O2S/c1-13(19-2)11-16-20-18(24-21-16)14-7-3-4-8-15(14)25-12-17(23)22-9-5-6-10-22/h3-4,7-8,13,19H,5-6,9-12H2,1-2H3
InChIKeyZEHYEYYHBUGOFH-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.60
Rot. Bonds7

About 2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 120865038) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID120865038
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCNC(C)Cc1noc(-c2ccccc2SCC(=O)N2CCCC2)n1
InChIInChI=1S/C18H24N4O2S/c1-13(19-2)11-16-20-18(24-21-16)14-7-3-4-8-15(14)25-12-17(23)22-9-5-6-10-22/h3-4,7-8,13,19H,5-6,9-12H2,1-2H3
InChIKeyZEHYEYYHBUGOFH-UHFFFAOYSA-N
XLogP2.60
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

N-(2-methoxyethyl)-2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanylacetamide;hydrochloride
CID 120867292
N-methyl-1-[5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120867495
2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 120868586
N-methyl-N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]furan-2-carboxamide
CID 120865244
N-methyl-1-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120867072
1-[5-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867655
1-[5-(2-cyclohexyloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866510
(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone
CID 120865028
(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride
CID 120865027
N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867452
1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868499
N-methyl-1-[5-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120866066

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 120865038) is 2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is CNC(C)Cc1noc(-c2ccccc2SCC(=O)N2CCCC2)n1.
What is the InChIKey of 2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is ZEHYEYYHBUGOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-13(19-2)11-16-20-18(24-21-16)14-7-3-4-8-15(14)25-12-17(23)22-9-5-6-10-22/h3-4,7-8,13,19H,5-6,9-12H2,1-2H3.
What are the key properties of 2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 360.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 120865038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).