2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C22H25N5O3S — CID 650075

IUPAC2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nnc(CNc4ccccc4)o3)CC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-29-19-9-7-18(8-10-19)26-11-13-27(14-12-26)21(28)16-31-22-25-24-20(30-22)15-23-17-5-3-2-4-6-17/h2-10,23H,11-16H2,1H3
InChIKeyUHYWCOXVNBDBGP-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.13
Rot. Bonds8

About 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 650075) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID650075
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nnc(CNc4ccccc4)o3)CC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-29-19-9-7-18(8-10-19)26-11-13-27(14-12-26)21(28)16-31-22-25-24-20(30-22)15-23-17-5-3-2-4-6-17/h2-10,23H,11-16H2,1H3
InChIKeyUHYWCOXVNBDBGP-UHFFFAOYSA-N
XLogP3.13
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 650075) is 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CSc3nnc(CNc4ccccc4)o3)CC2)cc1.
What is the InChIKey of 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is UHYWCOXVNBDBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-29-19-9-7-18(8-10-19)26-11-13-27(14-12-26)21(28)16-31-22-25-24-20(30-22)15-23-17-5-3-2-4-6-17/h2-10,23H,11-16H2,1H3.
What are the key properties of 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 439.54 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 650075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).