cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone

C19H24N4O4S — CID 18271261

IUPACcyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(OCc2nn(CN3CCN(C(=O)C4CC4)CC3)c(=S)o2)cc1
InChIInChI=1S/C19H24N4O4S/c1-25-15-4-6-16(7-5-15)26-12-17-20-23(19(28)27-17)13-21-8-10-22(11-9-21)18(24)14-2-3-14/h4-7,14H,2-3,8-13H2,1H3
InChIKeyBFXMIBCBQMFDRK-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.30
Rot. Bonds7

About cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone

cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 18271261) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
PubChem CID18271261
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Namecyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(OCc2nn(CN3CCN(C(=O)C4CC4)CC3)c(=S)o2)cc1
InChIInChI=1S/C19H24N4O4S/c1-25-15-4-6-16(7-5-15)26-12-17-20-23(19(28)27-17)13-21-8-10-22(11-9-21)18(24)14-2-3-14/h4-7,14H,2-3,8-13H2,1H3
InChIKeyBFXMIBCBQMFDRK-UHFFFAOYSA-N
XLogP2.30
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 86927750
methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233149
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55626899
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 134049356
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3409585
cyclopropyl-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396800
azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone
CID 9320120
(4-ethylpiperazin-1-yl)-[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38148901

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone (CID 18271261) is cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone is COc1ccc(OCc2nn(CN3CCN(C(=O)C4CC4)CC3)c(=S)o2)cc1.
What is the InChIKey of cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is BFXMIBCBQMFDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-25-15-4-6-16(7-5-15)26-12-17-20-23(19(28)27-17)13-21-8-10-22(11-9-21)18(24)14-2-3-14/h4-7,14H,2-3,8-13H2,1H3.
What are the key properties of cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 404.49 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 18271261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).