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

C21H20N4O3S — CID 52772436

IUPAC2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1cccc(SCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1
InChIInChI=1S/C21H20N4O3S/c1-15-4-2-5-16(12-15)29-14-19(26)24-7-9-25(10-8-24)21-17(13-22)23-20(28-21)18-6-3-11-27-18/h2-6,11-12H,7-10,14H2,1H3
InChIKeyIBIJXPMMRWNCKQ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.56
Rot. Bonds5

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

2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 52772436) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID52772436
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1cccc(SCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1
InChIInChI=1S/C21H20N4O3S/c1-15-4-2-5-16(12-15)29-14-19(26)24-7-9-25(10-8-24)21-17(13-22)23-20(28-21)18-6-3-11-27-18/h2-6,11-12H,7-10,14H2,1H3
InChIKeyIBIJXPMMRWNCKQ-UHFFFAOYSA-N
XLogP3.56
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 86924526
[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 55731886
2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55568817
2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 94654381
2-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 55634358
[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 55731631
5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55618232
[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55731536
2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30870277
2-(furan-2-yl)-5-[4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55617972
N-[1-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55618201
2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55634384

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 52772436) is 2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1cccc(SCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1.
What is the InChIKey of 2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is IBIJXPMMRWNCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-15-4-2-5-16(12-15)29-14-19(26)24-7-9-25(10-8-24)21-17(13-22)23-20(28-21)18-6-3-11-27-18/h2-6,11-12H,7-10,14H2,1H3.
What are the key properties of 2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 408.48 g/mol, XLogP of 3.56, 5 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-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 52772436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).