3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione

C19H20ClN5OS — CID 9171264

IUPAC3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cccnc2)nn1CN1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20ClN5OS/c20-17-5-1-3-15(11-17)13-23-7-9-24(10-8-23)14-25-19(27)26-18(22-25)16-4-2-6-21-12-16/h1-6,11-12H,7-10,13-14H2
InChIKeyFZEMGXCPRUFWLU-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.70
Rot. Bonds5

About 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione

3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione (PubChem CID 9171264) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
PubChem CID9171264
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC Name3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cccnc2)nn1CN1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20ClN5OS/c20-17-5-1-3-15(11-17)13-23-7-9-24(10-8-23)14-25-19(27)26-18(22-25)16-4-2-6-21-12-16/h1-6,11-12H,7-10,13-14H2
InChIKeyFZEMGXCPRUFWLU-UHFFFAOYSA-N
XLogP3.70
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.70
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

3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9171111
5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 47296146
3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9330629
3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 30726446
1-[(3-chlorophenyl)methyl]-4-(3-chloro-4-pyridinyl)piperazine
CID 133358248
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 2401876
N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide
CID 26000781
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154
5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 17476955
5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 9242071
5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 18150080
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione (CID 9171264) is 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione is S=c1oc(-c2cccnc2)nn1CN1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione?
The InChIKey is FZEMGXCPRUFWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c20-17-5-1-3-15(11-17)13-23-7-9-24(10-8-23)14-25-19(27)26-18(22-25)16-4-2-6-21-12-16/h1-6,11-12H,7-10,13-14H2.
What are the key properties of 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione?
3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 401.92 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9171264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).