2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile

C21H26N4O4S — CID 154811218

IUPAC2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(N3CCC(S(=O)(=O)N4CCCCC4)CC3)o2)cc1
InChIInChI=1S/C21H26N4O4S/c1-28-17-7-5-16(6-8-17)20-23-19(15-22)21(29-20)24-13-9-18(10-14-24)30(26,27)25-11-3-2-4-12-25/h5-8,18H,2-4,9-14H2,1H3
InChIKeyOQEQMQALHPAIFK-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.01
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile

2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 154811218) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
PubChem CID154811218
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(N3CCC(S(=O)(=O)N4CCCCC4)CC3)o2)cc1
InChIInChI=1S/C21H26N4O4S/c1-28-17-7-5-16(6-8-17)20-23-19(15-22)21(29-20)24-13-9-18(10-14-24)30(26,27)25-11-3-2-4-12-25/h5-8,18H,2-4,9-14H2,1H3
InChIKeyOQEQMQALHPAIFK-UHFFFAOYSA-N
XLogP3.01
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenyl)-5-(4-morpholin-4-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 154811217
5-(azepan-1-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589071
5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 949795
2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
CID 52904645
5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 42587110
5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 891749
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
2-(4-fluorophenyl)-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
CID 661055
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16646562
2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336652
5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 16646514
4-(4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18890227

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile (CID 154811218) is 2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile is COc1ccc(-c2nc(C#N)c(N3CCC(S(=O)(=O)N4CCCCC4)CC3)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is OQEQMQALHPAIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-28-17-7-5-16(6-8-17)20-23-19(15-22)21(29-20)24-13-9-18(10-14-24)30(26,27)25-11-3-2-4-12-25/h5-8,18H,2-4,9-14H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile?
2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 430.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 154811218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).