2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C31H32N4O5S — CID 172898424

IUPAC2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(S(=O)(=O)c5ccc6c(c5)CCCC6)CC4)o3)o2)cc1C
InChIInChI=1S/C31H32N4O5S/c1-21-7-9-25(17-22(21)2)38-20-26-10-12-29(39-26)30-33-28(19-32)31(40-30)34-13-15-35(16-14-34)41(36,37)27-11-8-23-5-3-4-6-24(23)18-27/h7-12,17-18H,3-6,13-16,20H2,1-2H3
InChIKeyHZZIZNZYUCTVOM-UHFFFAOYSA-N
MW572.69 g/mol
LogP5.39
Rot. Bonds7

About 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 172898424) has the molecular formula C31H32N4O5S and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID172898424
Molecular FormulaC31H32N4O5S
Molecular Weight572.69 g/mol
Exact Mass572.21
IUPAC Name2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(S(=O)(=O)c5ccc6c(c5)CCCC6)CC4)o3)o2)cc1C
InChIInChI=1S/C31H32N4O5S/c1-21-7-9-25(17-22(21)2)38-20-26-10-12-29(39-26)30-33-28(19-32)31(40-30)34-13-15-35(16-14-34)41(36,37)27-11-8-23-5-3-4-6-24(23)18-27/h7-12,17-18H,3-6,13-16,20H2,1-2H3
InChIKeyHZZIZNZYUCTVOM-UHFFFAOYSA-N
XLogP5.39
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile with MolForge

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Related Compounds

2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 44616216
5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 44616149
2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16958106
2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 44616215
5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 50752787
5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 16958092
5-[4-[4-cyano-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazol-5-yl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 163347325
2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
CID 43828384
2-[5-[(4-fluorophenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
CID 43828382
5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 51660694
2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 51660690
2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R)-3-methylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 51660697

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 172898424) is 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(S(=O)(=O)c5ccc6c(c5)CCCC6)CC4)o3)o2)cc1C.
What is the InChIKey of 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is HZZIZNZYUCTVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5S/c1-21-7-9-25(17-22(21)2)38-20-26-10-12-29(39-26)30-33-28(19-32)31(40-30)34-13-15-35(16-14-34)41(36,37)27-11-8-23-5-3-4-6-24(23)18-27/h7-12,17-18H,3-6,13-16,20H2,1-2H3.
What are the key properties of 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 572.69 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 172898424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).