1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C19H26N4O3S — CID 86927750

IUPAC1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2nn(CN3CCN(C(=O)C(C)(C)C)CC3)c(=S)o2)cc1
InChIInChI=1S/C19H26N4O3S/c1-19(2,3)17(24)22-11-9-21(10-12-22)13-23-18(27)26-16(20-23)14-5-7-15(25-4)8-6-14/h5-8H,9-13H2,1-4H3
InChIKeyHEGTUIUJRIVVNX-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.03
Rot. Bonds4

About 1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 86927750) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID86927750
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2nn(CN3CCN(C(=O)C(C)(C)C)CC3)c(=S)o2)cc1
InChIInChI=1S/C19H26N4O3S/c1-19(2,3)17(24)22-11-9-21(10-12-22)13-23-18(27)26-16(20-23)14-5-7-15(25-4)8-6-14/h5-8H,9-13H2,1-4H3
InChIKeyHEGTUIUJRIVVNX-UHFFFAOYSA-N
XLogP3.03
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55626899
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18076298
1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 5276683
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 55860592
5-(4-ethoxyphenyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9244876
cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 18271261
(4-chlorophenyl)-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 35415655
2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 9324997
methyl (2R)-4-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233849
5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 17483373
5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280344

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 86927750) is 1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is COc1ccc(-c2nn(CN3CCN(C(=O)C(C)(C)C)CC3)c(=S)o2)cc1.
What is the InChIKey of 1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HEGTUIUJRIVVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-19(2,3)17(24)22-11-9-21(10-12-22)13-23-18(27)26-16(20-23)14-5-7-15(25-4)8-6-14/h5-8H,9-13H2,1-4H3.
What are the key properties of 1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 390.51 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 86927750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).