[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone

C20H23N5O2S — CID 50966551

IUPAC[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone
SMILESCc1nc(CN2CCN(C(=O)c3cccc(NCc4cccs4)c3)CC2)no1
InChIInChI=1S/C20H23N5O2S/c1-15-22-19(23-27-15)14-24-7-9-25(10-8-24)20(26)16-4-2-5-17(12-16)21-13-18-6-3-11-28-18/h2-6,11-12,21H,7-10,13-14H2,1H3
InChIKeyHQTYFWLBFGMLAU-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.01
Rot. Bonds6

About [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone

[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone (PubChem CID 50966551) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone
PubChem CID50966551
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone
SMILESCc1nc(CN2CCN(C(=O)c3cccc(NCc4cccs4)c3)CC2)no1
InChIInChI=1S/C20H23N5O2S/c1-15-22-19(23-27-15)14-24-7-9-25(10-8-24)20(26)16-4-2-5-17(12-16)21-13-18-6-3-11-28-18/h2-6,11-12,21H,7-10,13-14H2,1H3
InChIKeyHQTYFWLBFGMLAU-UHFFFAOYSA-N
XLogP3.01
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone?
The IUPAC name of [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone (CID 50966551) is [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone?
The canonical SMILES for [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone is Cc1nc(CN2CCN(C(=O)c3cccc(NCc4cccs4)c3)CC2)no1.
What is the InChIKey of [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone?
The InChIKey is HQTYFWLBFGMLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-15-22-19(23-27-15)14-24-7-9-25(10-8-24)20(26)16-4-2-5-17(12-16)21-13-18-6-3-11-28-18/h2-6,11-12,21H,7-10,13-14H2,1H3.
What are the key properties of [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone?
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone has a molecular weight of 397.50 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-[3-(thiophen-2-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 50966551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).