2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone

C17H22N4O2S — CID 108753330

IUPAC2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1nnc(N2CCN(C(=O)COc3ccc(C)c(C)c3)CC2)s1
InChIInChI=1S/C17H22N4O2S/c1-12-4-5-15(10-13(12)2)23-11-16(22)20-6-8-21(9-7-20)17-19-18-14(3)24-17/h4-5,10H,6-9,11H2,1-3H3
InChIKeyRCLRDVMXNBAZGW-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.19
Rot. Bonds4

About 2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone

2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 108753330) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID108753330
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1nnc(N2CCN(C(=O)COc3ccc(C)c(C)c3)CC2)s1
InChIInChI=1S/C17H22N4O2S/c1-12-4-5-15(10-13(12)2)23-11-16(22)20-6-8-21(9-7-20)17-19-18-14(3)24-17/h4-5,10H,6-9,11H2,1-3H3
InChIKeyRCLRDVMXNBAZGW-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 108729555
2-(3,4-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755384
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729564
4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753347
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867807
4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753352
2-(3,4-dimethylphenoxy)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 108763865
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 108729565
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753343
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535804

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone (CID 108753330) is 2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone is Cc1nnc(N2CCN(C(=O)COc3ccc(C)c(C)c3)CC2)s1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is RCLRDVMXNBAZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-4-5-15(10-13(12)2)23-11-16(22)20-6-8-21(9-7-20)17-19-18-14(3)24-17/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 346.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108753330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).