(4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone

C21H24N4O3S2 — CID 78826694

IUPAC(4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
SMILESCS(=O)c1ccc(C(=O)N2CCN(CCCc3nc(-c4cccs4)no3)CC2)cc1
InChIInChI=1S/C21H24N4O3S2/c1-30(27)17-8-6-16(7-9-17)21(26)25-13-11-24(12-14-25)10-2-5-19-22-20(23-28-19)18-4-3-15-29-18/h3-4,6-9,15H,2,5,10-14H2,1H3
InChIKeySNLBGDLZZBAYDK-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.93
Rot. Bonds7

About (4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone

(4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone (PubChem CID 78826694) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
PubChem CID78826694
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name(4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
SMILESCS(=O)c1ccc(C(=O)N2CCN(CCCc3nc(-c4cccs4)no3)CC2)cc1
InChIInChI=1S/C21H24N4O3S2/c1-30(27)17-8-6-16(7-9-17)21(26)25-13-11-24(12-14-25)10-2-5-19-22-20(23-28-19)18-4-3-15-29-18/h3-4,6-9,15H,2,5,10-14H2,1H3
InChIKeySNLBGDLZZBAYDK-UHFFFAOYSA-N
XLogP2.93
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
CID 51263051
[4-(benzimidazol-1-yl)phenyl]-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
CID 55446987
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
CID 55740590
4-methyl-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]pentan-1-one
CID 55446960
(3-propoxyphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
CID 55772807
[3-methyl-4-(tetrazol-1-yl)phenyl]-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
CID 55772871
(2,5-dichlorothiophen-3-yl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
CID 55446847
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
CID 78835620
4,5,6,7-tetrahydro-1H-indazol-3-yl-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
CID 112842093
3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 78826700
3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-1H-quinolin-2-one
CID 55511601
(4-butoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900914

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone?
The IUPAC name of (4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone (CID 78826694) is (4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone is CS(=O)c1ccc(C(=O)N2CCN(CCCc3nc(-c4cccs4)no3)CC2)cc1.
What is the InChIKey of (4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone?
The InChIKey is SNLBGDLZZBAYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-30(27)17-8-6-16(7-9-17)21(26)25-13-11-24(12-14-25)10-2-5-19-22-20(23-28-19)18-4-3-15-29-18/h3-4,6-9,15H,2,5,10-14H2,1H3.
What are the key properties of (4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone?
(4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 78826694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).