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

C20H18N4O3S — CID 86924526

IUPAC2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCSc1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1
InChIInChI=1S/C20H18N4O3S/c1-28-15-6-4-14(5-7-15)19(25)23-8-10-24(11-9-23)20-16(13-21)22-18(27-20)17-3-2-12-26-17/h2-7,12H,8-11H2,1H3
InChIKeyMUXSQHUXANSQIX-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.49
Rot. Bonds4

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

2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 86924526) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID86924526
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCSc1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1
InChIInChI=1S/C20H18N4O3S/c1-28-15-6-4-14(5-7-15)19(25)23-8-10-24(11-9-23)20-16(13-21)22-18(27-20)17-3-2-12-26-17/h2-7,12H,8-11H2,1H3
InChIKeyMUXSQHUXANSQIX-UHFFFAOYSA-N
XLogP3.49
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(furan-2-yl)-5-[4-(2-methoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 6463127
5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55618175
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-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 94654381
5-[4-(4-cyclopentyloxy-3-methoxybenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55829909
2-(furan-2-yl)-5-[4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55617972
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-(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 112838886
2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55568817
2-(4-fluorophenyl)-5-[4-(4-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587142
4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(2-methyl-2-piperidin-1-ylpropyl)piperazine-1-carboxamide
CID 78888422
5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 42587110

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 86924526) is 2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is CSc1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1.
What is the InChIKey of 2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is MUXSQHUXANSQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-28-15-6-4-14(5-7-15)19(25)23-8-10-24(11-9-23)20-16(13-21)22-18(27-20)17-3-2-12-26-17/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 394.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 86924526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).