1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine

C19H25N3O2S — CID 16024868

IUPAC1-(4-methylpiperidin-1-yl)-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]ethanone
SMILESCC1CCN(CC1)C(=O)CSC2=NC(=NO2)C3=CC=C(C=C3)C(C)C
InChIInChI=1S/C19H25N3O2S/c1-13(2)15-4-6-16(7-5-15)18-20-19(24-21-18)25-12-17(23)22-10-8-14(3)9-11-22/h4-7,13-14H,8-12H2,1-3H3
InChIKeyHKTIQFRJHLRWHZ-UHFFFAOYSA-N
MW359.50 g/mol
LogP4.60
Rot. Bonds5

About 1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine

1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine (PubChem CID 16024868) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine
PubChem CID16024868
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]ethanone
SMILESCC1CCN(CC1)C(=O)CSC2=NC(=NO2)C3=CC=C(C=C3)C(C)C
InChIInChI=1S/C19H25N3O2S/c1-13(2)15-4-6-16(7-5-15)18-20-19(24-21-18)25-12-17(23)22-10-8-14(3)9-11-22/h4-7,13-14H,8-12H2,1-3H3
InChIKeyHKTIQFRJHLRWHZ-UHFFFAOYSA-N
XLogP4.60
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity432

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine?
The IUPAC name of 1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine (CID 16024868) is 1-(4-methylpiperidin-1-yl)-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine?
The canonical SMILES for 1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine is CC1CCN(CC1)C(=O)CSC2=NC(=NO2)C3=CC=C(C=C3)C(C)C.
What is the InChIKey of 1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine?
The InChIKey is HKTIQFRJHLRWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-13(2)15-4-6-16(7-5-15)18-20-19(24-21-18)25-12-17(23)22-10-8-14(3)9-11-22/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of 1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine?
1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine has a molecular weight of 359.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-({[3-(4-Isopropylphenyl)-1,2,4-oxadiazol-5-yl]thio}acetyl)-4-methylpiperidine is sourced from PubChem (CID 16024868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).