2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile

C20H21N4O+ — CID 4218608

IUPAC2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc(C#N)c(NCc3cc[nH+]cc3)o2)cc1
InChIInChI=1S/C20H20N4O/c1-20(2,3)16-6-4-15(5-7-16)18-24-17(12-21)19(25-18)23-13-14-8-10-22-11-9-14/h4-11,23H,13H2,1-3H3/p+1
InChIKeySYEZDYUELVTJSF-UHFFFAOYSA-O
MW333.42 g/mol
LogP3.94
Rot. Bonds4

About 2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile

2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 4218608) has the molecular formula C20H21N4O+ and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID4218608
Molecular FormulaC20H21N4O+
Molecular Weight333.42 g/mol
Exact Mass333.17
IUPAC Name2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc(C#N)c(NCc3cc[nH+]cc3)o2)cc1
InChIInChI=1S/C20H20N4O/c1-20(2,3)16-6-4-15(5-7-16)18-24-17(12-21)19(25-18)23-13-14-8-10-22-11-9-14/h4-11,23H,13H2,1-3H3/p+1
InChIKeySYEZDYUELVTJSF-UHFFFAOYSA-O
XLogP3.94
TPSA75.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenyl)-5-(methylamino)-1,3-oxazole-4-carbonitrile
CID 18822696
2-(4-tert-butylphenyl)-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 2218868
5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 693657
2-(4-methoxyphenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 17012723
5-[(4-fluorophenyl)methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2408635
2-(4-tert-butylphenyl)-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
CID 2010643
2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 18822695
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 664710
5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 155943072
4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646253
2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
CID 155943099
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 18822744

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 4218608) is 2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile is CC(C)(C)c1ccc(-c2nc(C#N)c(NCc3cc[nH+]cc3)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is SYEZDYUELVTJSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N4O/c1-20(2,3)16-6-4-15(5-7-16)18-24-17(12-21)19(25-18)23-13-14-8-10-22-11-9-14/h4-11,23H,13H2,1-3H3/p+1.
What are the key properties of 2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 333.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4218608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).