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

C22H26N4O4S — CID 39458040

IUPAC1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)cc1OC
InChIInChI=1S/C22H26N4O4S/c1-28-18-4-3-16(13-19(18)29-2)14-25-8-10-26(11-9-25)21(27)6-5-20-23-24-22(30-20)17-7-12-31-15-17/h3-4,7,12-13,15H,5-6,8-11,14H2,1-2H3
InChIKeyMRSIMGYTNUMXLL-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.09
Rot. Bonds8

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

1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one (PubChem CID 39458040) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
PubChem CID39458040
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)cc1OC
InChIInChI=1S/C22H26N4O4S/c1-28-18-4-3-16(13-19(18)29-2)14-25-8-10-26(11-9-25)21(27)6-5-20-23-24-22(30-20)17-7-12-31-15-17/h3-4,7,12-13,15H,5-6,8-11,14H2,1-2H3
InChIKeyMRSIMGYTNUMXLL-UHFFFAOYSA-N
XLogP3.09
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 9077346
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-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 38031071
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 55372151
1-(4-pyridin-4-ylpiperidin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 42522322
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 31104889
2-(4-chlorophenyl)-5-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 55381888
N-(4-fluorophenyl)-2-[4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-1-yl]acetamide
CID 38019028
3-(4-methoxyphenyl)-1-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 86970246
2-[4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30708181
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742523

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The IUPAC name of 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) is 1-[4-[(3,4-dimethoxyphenyl)methyl]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-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The canonical SMILES for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one is COc1ccc(CN2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)cc1OC.
What is the InChIKey of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The InChIKey is MRSIMGYTNUMXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-28-18-4-3-16(13-19(18)29-2)14-25-8-10-26(11-9-25)21(27)6-5-20-23-24-22(30-20)17-7-12-31-15-17/h3-4,7,12-13,15H,5-6,8-11,14H2,1-2H3.
What are the key properties of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one has a molecular weight of 442.54 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one is sourced from PubChem (CID 39458040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).