2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile

C20H26N4O — CID 35132217

IUPAC2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESCCCCC1CCC(c2nc(C#N)c(NCc3cccnc3)o2)CC1
InChIInChI=1S/C20H26N4O/c1-2-3-5-15-7-9-17(10-8-15)19-24-18(12-21)20(25-19)23-14-16-6-4-11-22-13-16/h4,6,11,13,15,17,23H,2-3,5,7-10,14H2,1H3
InChIKeyDGGPTRBIRBQAAW-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.02
Rot. Bonds7

About 2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile

2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 35132217) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID35132217
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESCCCCC1CCC(c2nc(C#N)c(NCc3cccnc3)o2)CC1
InChIInChI=1S/C20H26N4O/c1-2-3-5-15-7-9-17(10-8-15)19-24-18(12-21)20(25-19)23-14-16-6-4-11-22-13-16/h4,6,11,13,15,17,23H,2-3,5,7-10,14H2,1H3
InChIKeyDGGPTRBIRBQAAW-UHFFFAOYSA-N
XLogP5.02
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 45142642
2-[(4-methylphenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 1080223
4-butyl-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide
CID 23381452
2-[2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4750462
2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 6200318
1-(4-butylcyclohexyl)-2-pyridin-3-ylethanamine
CID 105034554
1-(4-butylcyclohexyl)-2-pyridin-3-ylethanone
CID 115798988
2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 3916194
N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide
CID 16646652
4-(4-butylcyclohexyl)pyridine;ethane
CID 143311003
2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 50752797
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 40632224

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 35132217) is 2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is CCCCC1CCC(c2nc(C#N)c(NCc3cccnc3)o2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is DGGPTRBIRBQAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-2-3-5-15-7-9-17(10-8-15)19-24-18(12-21)20(25-19)23-14-16-6-4-11-22-13-16/h4,6,11,13,15,17,23H,2-3,5,7-10,14H2,1H3.
What are the key properties of 2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 338.45 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 35132217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).