2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile

C17H21N4O2+ — CID 52904645

IUPAC2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(N3CCC[NH+](C)CC3)o2)cc1
InChIInChI=1S/C17H20N4O2/c1-20-8-3-9-21(11-10-20)17-15(12-18)19-16(23-17)13-4-6-14(22-2)7-5-13/h4-7H,3,8-11H2,1-2H3/p+1
InChIKeyGECVTLIRYBPZJG-UHFFFAOYSA-O
MW313.38 g/mol
LogP0.95
Rot. Bonds3

About 2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile

2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 52904645) has the molecular formula C17H21N4O2+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
PubChem CID52904645
Molecular FormulaC17H21N4O2+
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC Name2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(N3CCC[NH+](C)CC3)o2)cc1
InChIInChI=1S/C17H20N4O2/c1-20-8-3-9-21(11-10-20)17-15(12-18)19-16(23-17)13-4-6-14(22-2)7-5-13/h4-7H,3,8-11H2,1-2H3/p+1
InChIKeyGECVTLIRYBPZJG-UHFFFAOYSA-O
XLogP0.95
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 949795
2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
CID 3574712
5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 42587110
2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 154811218
2-(4-fluorophenyl)-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
CID 661055
5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 891749
2-(4-methoxyphenyl)-5-(4-morpholin-4-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 154811217
5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile
CID 5163524
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822756
2-(2-methoxyphenyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822634
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 44616286
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 42587215

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile (CID 52904645) is 2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile is COc1ccc(-c2nc(C#N)c(N3CCC[NH+](C)CC3)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is GECVTLIRYBPZJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4O2/c1-20-8-3-9-21(11-10-20)17-15(12-18)19-16(23-17)13-4-6-14(22-2)7-5-13/h4-7H,3,8-11H2,1-2H3/p+1.
What are the key properties of 2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile?
2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 52904645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).