3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C18H20N4O2S — CID 17417779

IUPAC3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCc1cccc(N2CCN(Cn3nc(-c4cccs4)oc3=O)CC2)c1
InChIInChI=1S/C18H20N4O2S/c1-14-4-2-5-15(12-14)21-9-7-20(8-10-21)13-22-18(23)24-17(19-22)16-6-3-11-25-16/h2-6,11-12H,7-10,13H2,1H3
InChIKeyVPMJRTUOIQOUPN-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.65
Rot. Bonds4

About 3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 17417779) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID17417779
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCc1cccc(N2CCN(Cn3nc(-c4cccs4)oc3=O)CC2)c1
InChIInChI=1S/C18H20N4O2S/c1-14-4-2-5-15(12-14)21-9-7-20(8-10-21)13-22-18(23)24-17(19-22)16-6-3-11-25-16/h2-6,11-12H,7-10,13H2,1H3
InChIKeyVPMJRTUOIQOUPN-UHFFFAOYSA-N
XLogP2.65
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 17417779) is 3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is Cc1cccc(N2CCN(Cn3nc(-c4cccs4)oc3=O)CC2)c1.
What is the InChIKey of 3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is VPMJRTUOIQOUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-14-4-2-5-15(12-14)21-9-7-20(8-10-21)13-22-18(23)24-17(19-22)16-6-3-11-25-16/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 356.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 17417779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).