(2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone

C18H16N4O4S — CID 121068814

IUPAC(2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCC(c2nnc(-c3cccs3)o2)C1
InChIInChI=1S/C18H16N4O4S/c23-18(13-6-1-2-7-14(13)22(24)25)21-9-3-5-12(11-21)16-19-20-17(26-16)15-8-4-10-27-15/h1-2,4,6-8,10,12H,3,5,9,11H2
InChIKeyDANPTSAMDHTDMI-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.73
Rot. Bonds4

About (2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone

(2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone (PubChem CID 121068814) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is (2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
PubChem CID121068814
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name(2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCC(c2nnc(-c3cccs3)o2)C1
InChIInChI=1S/C18H16N4O4S/c23-18(13-6-1-2-7-14(13)22(24)25)21-9-3-5-12(11-21)16-19-20-17(26-16)15-8-4-10-27-15/h1-2,4,6-8,10,12H,3,5,9,11H2
InChIKeyDANPTSAMDHTDMI-UHFFFAOYSA-N
XLogP3.73
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 95849840
(4-phenylphenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068824
naphthalen-2-yl-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068822
(4-fluorophenyl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 93492617
furan-2-yl-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 30863498
(3,5-dimethylphenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068792
2-methyl-1-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]propan-1-one
CID 51895985
(3S)-N-ethyl-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
CID 51896006
(3-fluorophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 110243077
(3,4-difluorophenyl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 30863585
(2-bromo-5-methoxyphenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068780
1-adamantyl-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068791

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone (CID 121068814) is (2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCCC(c2nnc(-c3cccs3)o2)C1.
What is the InChIKey of (2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is DANPTSAMDHTDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c23-18(13-6-1-2-7-14(13)22(24)25)21-9-3-5-12(11-21)16-19-20-17(26-16)15-8-4-10-27-15/h1-2,4,6-8,10,12H,3,5,9,11H2.
What are the key properties of (2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone?
(2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 384.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 121068814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).