2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C23H26N4O3S — CID 2301866

IUPAC2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cc(C)cc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1
InChIInChI=1S/C23H26N4O3S/c1-17-12-18(2)14-20(13-17)29-15-21-24-25-23(30-21)31-16-22(28)27-10-8-26(9-11-27)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15-16H2,1-2H3
InChIKeyDQKRYOYMIDEDFL-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.71
Rot. Bonds7

About 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2301866) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2301866
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cc(C)cc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1
InChIInChI=1S/C23H26N4O3S/c1-17-12-18(2)14-20(13-17)29-15-21-24-25-23(30-21)31-16-22(28)27-10-8-26(9-11-27)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15-16H2,1-2H3
InChIKeyDQKRYOYMIDEDFL-UHFFFAOYSA-N
XLogP3.71
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[5-(3,5-Dimethyl-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 1134808
1-[({5-[(2,3-Dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetyl]-4-phenylpiperazine
CID 1008030
2-({5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N-(2-fluorophenyl)acetamide
CID 1314307
Cambridge id 6701826
CID 1333629
2-((5-((4-Chlorophenoxy)methyl)-1,3,4-oxadiazol-2-yl)thio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155838
4-[2-[[5-[(3-Methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2562515
2-({5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N-[4-(morpholin-4-yl)phenyl]acetamide
CID 6495943
2-({5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N-(4-methylphenyl)acetamide
CID 1132633
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 16319067
N-(2,4-dimethylphenyl)-2-({5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide
CID 1334191
2-({5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N-[2-(propan-2-yl)phenyl]acetamide
CID 3599537
1-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 654722

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 2301866) is 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1cc(C)cc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1.
What is the InChIKey of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is DQKRYOYMIDEDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-17-12-18(2)14-20(13-17)29-15-21-24-25-23(30-21)31-16-22(28)27-10-8-26(9-11-27)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15-16H2,1-2H3.
What are the key properties of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 438.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2301866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).