2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C19H17N5O6S — CID 133393395

IUPAC2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCS(=O)(=O)c1cccc(N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O6S/c1-31(27,28)16-6-2-4-14(17(16)24(25)26)22-7-9-23(10-8-22)19-13(12-20)21-18(30-19)15-5-3-11-29-15/h2-6,11H,7-10H2,1H3
InChIKeyQCBBLLRRYUIBCK-UHFFFAOYSA-N
MW443.44 g/mol
LogP2.44
Rot. Bonds5

About 2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 133393395) has the molecular formula C19H17N5O6S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID133393395
Molecular FormulaC19H17N5O6S
Molecular Weight443.44 g/mol
Exact Mass443.09
IUPAC Name2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCS(=O)(=O)c1cccc(N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O6S/c1-31(27,28)16-6-2-4-14(17(16)24(25)26)22-7-9-23(10-8-22)19-13(12-20)21-18(30-19)15-5-3-11-29-15/h2-6,11H,7-10H2,1H3
InChIKeyQCBBLLRRYUIBCK-UHFFFAOYSA-N
XLogP2.44
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55618175
2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 52772436
2-(furan-2-yl)-5-[4-[(3R)-2-oxooxolan-3-yl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 34406151
2-(furan-2-yl)-5-[4-[(3S)-2-oxooxolan-3-yl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 34406148
2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 86924526
2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38495098
5-[4-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 167806669
1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(2-ethylsulfonylphenyl)piperidine-4-carboxamide
CID 55670124
1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(2-fluoro-5-nitrophenyl)piperidine-4-carboxamide
CID 52696100
5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 46411552
2-(furan-2-yl)-5-[4-(2-methoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 6463127
2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 94654381

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 133393395) is 2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is CS(=O)(=O)c1cccc(N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is QCBBLLRRYUIBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O6S/c1-31(27,28)16-6-2-4-14(17(16)24(25)26)22-7-9-23(10-8-22)19-13(12-20)21-18(30-19)15-5-3-11-29-15/h2-6,11H,7-10H2,1H3.
What are the key properties of 2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 443.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 133393395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).