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

C20H21N5O4S — CID 654597

IUPAC2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(CNc2ccccc2)o1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H21N5O4S/c26-18(24-8-10-25(11-9-24)19(27)16-7-4-12-28-16)14-30-20-23-22-17(29-20)13-21-15-5-2-1-3-6-15/h1-7,12,21H,8-11,13-14H2
InChIKeyUJHGAQFDFNMHFD-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.35
Rot. Bonds7

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

2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 654597) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID654597
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(CNc2ccccc2)o1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H21N5O4S/c26-18(24-8-10-25(11-9-24)19(27)16-7-4-12-28-16)14-30-20-23-22-17(29-20)13-21-15-5-2-1-3-6-15/h1-7,12,21H,8-11,13-14H2
InChIKeyUJHGAQFDFNMHFD-UHFFFAOYSA-N
XLogP2.35
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 654597) is 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is O=C(CSc1nnc(CNc2ccccc2)o1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is UJHGAQFDFNMHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c26-18(24-8-10-25(11-9-24)19(27)16-7-4-12-28-16)14-30-20-23-22-17(29-20)13-21-15-5-2-1-3-6-15/h1-7,12,21H,8-11,13-14H2.
What are the key properties of 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 427.49 g/mol, XLogP of 2.35, 7 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-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 654597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).