2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C17H18N6O3S — CID 9404785

IUPAC2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1occc1-c1nnc(SCC(=O)N2CCN(c3ncccn3)CC2)o1
InChIInChI=1S/C17H18N6O3S/c1-12-13(3-10-25-12)15-20-21-17(26-15)27-11-14(24)22-6-8-23(9-7-22)16-18-4-2-5-19-16/h2-5,10H,6-9,11H2,1H3
InChIKeyWQFDLYYEWOUTAO-UHFFFAOYSA-N
MW386.44 g/mol
LogP1.87
Rot. Bonds5

About 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 9404785) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID9404785
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1occc1-c1nnc(SCC(=O)N2CCN(c3ncccn3)CC2)o1
InChIInChI=1S/C17H18N6O3S/c1-12-13(3-10-25-12)15-20-21-17(26-15)27-11-14(24)22-6-8-23(9-7-22)16-18-4-2-5-19-16/h2-5,10H,6-9,11H2,1H3
InChIKeyWQFDLYYEWOUTAO-UHFFFAOYSA-N
XLogP1.87
TPSA101.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112786034
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7835315
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 42054014
1-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 42053906
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 6473393
(3R)-1-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 9404693
1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone
CID 146396084
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2126916
tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 78763965
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 3386629
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 17467291
ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 18192531

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 9404785) is 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ncccn3)CC2)o1.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is WQFDLYYEWOUTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-12-13(3-10-25-12)15-20-21-17(26-15)27-11-14(24)22-6-8-23(9-7-22)16-18-4-2-5-19-16/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 386.44 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9404785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).