5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

C15H16N4O4S3 — CID 4858544

IUPAC5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESO=S(=O)(c1cccs1)N1CCN(Cn2nc(-c3ccco3)oc2=S)CC1
InChIInChI=1S/C15H16N4O4S3/c20-26(21,13-4-2-10-25-13)18-7-5-17(6-8-18)11-19-15(24)23-14(16-19)12-3-1-9-22-12/h1-4,9-10H,5-8,11H2
InChIKeyLHDKYSKKTDQWFB-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.49
Rot. Bonds5

About 5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 4858544) has the molecular formula C15H16N4O4S3 and a molecular weight of 412.52 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID4858544
Molecular FormulaC15H16N4O4S3
Molecular Weight412.52 g/mol
Exact Mass412.03
IUPAC Name5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESO=S(=O)(c1cccs1)N1CCN(Cn2nc(-c3ccco3)oc2=S)CC1
InChIInChI=1S/C15H16N4O4S3/c20-26(21,13-4-2-10-25-13)18-7-5-17(6-8-18)11-19-15(24)23-14(16-19)12-3-1-9-22-12/h1-4,9-10H,5-8,11H2
InChIKeyLHDKYSKKTDQWFB-UHFFFAOYSA-N
XLogP2.49
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(furan-2-yl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7949343
3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 27079253
furan-2-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 756358
3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 30726446
2-propan-2-yl-5-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 110395954
1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
CID 63397546
3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9322815
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928
5-(furan-2-yl)-3-(2-thiophen-2-ylethyl)-1,3,4-oxadiazol-2-one
CID 75446474
3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2549443
1-thiophen-2-ylsulfonylpiperidine
CID 765823
2-[4-[6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanol
CID 121053278

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 4858544) is 5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is O=S(=O)(c1cccs1)N1CCN(Cn2nc(-c3ccco3)oc2=S)CC1.
What is the InChIKey of 5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is LHDKYSKKTDQWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S3/c20-26(21,13-4-2-10-25-13)18-7-5-17(6-8-18)11-19-15(24)23-14(16-19)12-3-1-9-22-12/h1-4,9-10H,5-8,11H2.
What are the key properties of 5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 412.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 4858544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).