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

C21H24N4O2S — CID 31104889

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)c1C
InChIInChI=1S/C21H24N4O2S/c1-15-4-3-5-18(16(15)2)24-9-11-25(12-10-24)20(26)7-6-19-22-23-21(27-19)17-8-13-28-14-17/h3-5,8,13-14H,6-7,9-12H2,1-2H3
InChIKeyXGCQQOCLOIMQNM-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.70
Rot. Bonds5

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one (PubChem CID 31104889) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
PubChem CID31104889
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)c1C
InChIInChI=1S/C21H24N4O2S/c1-15-4-3-5-18(16(15)2)24-9-11-25(12-10-24)20(26)7-6-19-22-23-21(27-19)17-8-13-28-14-17/h3-5,8,13-14H,6-7,9-12H2,1-2H3
InChIKeyXGCQQOCLOIMQNM-UHFFFAOYSA-N
XLogP3.70
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 38009868
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 110388329
1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 38073005
N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 75428625
1-(4-pyridin-4-ylpiperidin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 42522322
N-(4-fluorophenyl)-2-[4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-1-yl]acetamide
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1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 39458040
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 78769597
3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 16585545
2-[4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30708181
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 51263196
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51217103

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one (CID 31104889) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one is Cc1cccc(N2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The InChIKey is XGCQQOCLOIMQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-15-4-3-5-18(16(15)2)24-9-11-25(12-10-24)20(26)7-6-19-22-23-21(27-19)17-8-13-28-14-17/h3-5,8,13-14H,6-7,9-12H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one has a molecular weight of 396.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one is sourced from PubChem (CID 31104889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).