3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one

C17H22N4O2S — CID 71998324

IUPAC3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(c3nc(C)ns3)CC2)cc1
InChIInChI=1S/C17H22N4O2S/c1-13-18-17(24-19-13)21-11-9-20(10-12-21)16(22)8-5-14-3-6-15(23-2)7-4-14/h3-4,6-7H,5,8-12H2,1-2H3
InChIKeyXKNCMLZKIVLZGD-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.14
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one (PubChem CID 71998324) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
PubChem CID71998324
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(c3nc(C)ns3)CC2)cc1
InChIInChI=1S/C17H22N4O2S/c1-13-18-17(24-19-13)21-11-9-20(10-12-21)16(22)8-5-14-3-6-15(23-2)7-4-14/h3-4,6-7H,5,8-12H2,1-2H3
InChIKeyXKNCMLZKIVLZGD-UHFFFAOYSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-N-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
CID 56779667
[4-(3-Ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
3-(3-Methoxyphenyl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 72021543
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 72142891
3-(4-methoxyphenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 53193552
3-(3-methoxyphenyl)-1-(3-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)propan-1-one
CID 53193565
N-{[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2-methoxyphenyl)acetamide
CID 121137880
2-(4-methoxyphenyl)-1-[4-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 164629474
(4-Fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 3365923
[4-[3-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3884145
1-[4-[3-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3884485
(2-Fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 4536682

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one (CID 71998324) is 3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCN(c3nc(C)ns3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one?
The InChIKey is XKNCMLZKIVLZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13-18-17(24-19-13)21-11-9-20(10-12-21)16(22)8-5-14-3-6-15(23-2)7-4-14/h3-4,6-7H,5,8-12H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one has a molecular weight of 346.46 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 71998324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).