2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

C21H24ClFN4O — CID 45142642

IUPAC2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESCCCCC1CCC(c2nc(C#N)c(N/N=C/c3c(F)cccc3Cl)o2)CC1
InChIInChI=1S/C21H24ClFN4O/c1-2-3-5-14-8-10-15(11-9-14)20-26-19(12-24)21(28-20)27-25-13-16-17(22)6-4-7-18(16)23/h4,6-7,13-15,27H,2-3,5,8-11H2,1H3/b25-13+
InChIKeyHMSROBJIWPPYOM-DHRITJCHSA-N
MW402.90 g/mol
LogP6.25
Rot. Bonds7

About 2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (PubChem CID 45142642) has the molecular formula C21H24ClFN4O and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
PubChem CID45142642
Molecular FormulaC21H24ClFN4O
Molecular Weight402.90 g/mol
Exact Mass402.16
IUPAC Name2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESCCCCC1CCC(c2nc(C#N)c(N/N=C/c3c(F)cccc3Cl)o2)CC1
InChIInChI=1S/C21H24ClFN4O/c1-2-3-5-14-8-10-15(11-9-14)20-26-19(12-24)21(28-20)27-25-13-16-17(22)6-4-7-18(16)23/h4,6-7,13-15,27H,2-3,5,8-11H2,1H3/b25-13+
InChIKeyHMSROBJIWPPYOM-DHRITJCHSA-N
XLogP6.25
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.90
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 45142638
2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 34925029
2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 35132217
2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine
CID 115539761
2-(4-butylcyclohexyl)-5-[[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]-1,3-oxazole-4-carbonitrile
CID 52904690
2-(4-butylcyclohexyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]-1,3-oxazole-4-carbonitrile
CID 52904689
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]acridin-9-amine
CID 44715022
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione
CID 178186841
3-(2,6-difluorophenyl)-5-(4-propylcyclohexyl)-1,2,4-oxadiazole
CID 20967059
[4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol
CID 66026724
1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 54557681

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (CID 45142642) is 2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is CCCCC1CCC(c2nc(C#N)c(N/N=C/c3c(F)cccc3Cl)o2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is HMSROBJIWPPYOM-DHRITJCHSA-N. The full InChI is InChI=1S/C21H24ClFN4O/c1-2-3-5-14-8-10-15(11-9-14)20-26-19(12-24)21(28-20)27-25-13-16-17(22)6-4-7-18(16)23/h4,6-7,13-15,27H,2-3,5,8-11H2,1H3/b25-13+.
What are the key properties of 2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 402.90 g/mol, XLogP of 6.25, 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-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 45142642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).