[4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

C17H14N4O6S — CID 86950754

IUPAC[4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=O)c2ncoc2-c2ccco2)CC1
InChIInChI=1S/C17H14N4O6S/c22-16(12-3-4-13(28-12)21(24)25)19-5-7-20(8-6-19)17(23)14-15(27-10-18-14)11-2-1-9-26-11/h1-4,9-10H,5-8H2
InChIKeyPGJMFBMXUIHRBG-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.50
Rot. Bonds4

About [4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

[4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 86950754) has the molecular formula C17H14N4O6S and a molecular weight of 402.39 g/mol. Its IUPAC name is [4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID86950754
Molecular FormulaC17H14N4O6S
Molecular Weight402.39 g/mol
Exact Mass402.06
IUPAC Name[4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=O)c2ncoc2-c2ccco2)CC1
InChIInChI=1S/C17H14N4O6S/c22-16(12-3-4-13(28-12)21(24)25)19-5-7-20(8-6-19)17(23)14-15(27-10-18-14)11-2-1-9-26-11/h1-4,9-10H,5-8H2
InChIKeyPGJMFBMXUIHRBG-UHFFFAOYSA-N
XLogP2.50
TPSA122.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 46456067
[5-(furan-2-yl)-1,3-oxazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 86950986
[5-(furan-2-yl)-1,3-oxazol-4-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 86950816
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
[5-(furan-2-yl)-1,3-oxazol-4-yl]-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 86957724
N-[1-(furan-2-carbonyl)piperidin-4-yl]-5-nitrothiophene-2-carboxamide
CID 16613614
[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7535276
6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 166237583
3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 46464755
2-amino-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120788398

Frequently Asked Questions

What is the IUPAC name of [4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 86950754) is [4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=O)c2ncoc2-c2ccco2)CC1.
What is the InChIKey of [4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is PGJMFBMXUIHRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6S/c22-16(12-3-4-13(28-12)21(24)25)19-5-7-20(8-6-19)17(23)14-15(27-10-18-14)11-2-1-9-26-11/h1-4,9-10H,5-8H2.
What are the key properties of [4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 402.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 86950754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).