ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine

C28H32FN5O2 — CID 143987880

IUPACethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine
SMILESC=C1/C(=C/c2ccc(-n3cnc(C)c3)c3ncoc23)OCCN1N(CCC)c1ccc(F)cc1.CC
InChIInChI=1S/C26H26FN5O2.C2H6/c1-4-11-32(22-8-6-21(27)7-9-22)31-12-13-33-24(19(31)3)14-20-5-10-23(25-26(20)34-17-29-25)30-15-18(2)28-16-30;1-2/h5-10,14-17H,3-4,11-13H2,1-2H3;1-2H3/b24-14-;
InChIKeyRXMHRKPHIWZEJD-LTMIIBIKSA-N
MW489.60 g/mol
LogP6.51
Rot. Bonds6

About ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine

ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine (PubChem CID 143987880) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine.

Molecular Properties

Compound Nameethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine
PubChem CID143987880
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Nameethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine
SMILESC=C1/C(=C/c2ccc(-n3cnc(C)c3)c3ncoc23)OCCN1N(CCC)c1ccc(F)cc1.CC
InChIInChI=1S/C26H26FN5O2.C2H6/c1-4-11-32(22-8-6-21(27)7-9-22)31-12-13-33-24(19(31)3)14-20-5-10-23(25-26(20)34-17-29-25)30-15-18(2)28-16-30;1-2/h5-10,14-17H,3-4,11-13H2,1-2H3;1-2H3/b24-14-;
InChIKeyRXMHRKPHIWZEJD-LTMIIBIKSA-N
XLogP6.51
TPSA59.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine with MolForge

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Related Compounds

N-(4-fluorophenyl)-N'-[(6Z)-6-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]ethane-1,2-diamine
CID 143987567
4-(4-fluorophenyl)-1-methyl-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-1-ium
CID 91476438
trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane
CID 46199656
trimethyl-[4-[9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane
CID 75171793
[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-4-yl]phenyl]-trimethylsilane;(10Z)-5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazepine;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;7-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-4-(4-methylimidazol-1-yl)-1,3-benzoxazole;pentafluoro-[4-[(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,4,7,8,9-hexahydropyrido[1,2-b][1,2,4]triazepin-5-yl]phenoxy]-λ6-sulfane;pentafluoro-[4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane
CID 159024730
[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine
CID 159148338
4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole
CID 42609974
(10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one
CID 143987623
N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine
CID 143987759
3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde
CID 59591247
1-[(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol
CID 25143067
[(8Z)-3-(2,4-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 58476385

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine?
The IUPAC name of ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine (CID 143987880) is ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine.
What is the SMILES notation for ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine?
The canonical SMILES for ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine is C=C1/C(=C/c2ccc(-n3cnc(C)c3)c3ncoc23)OCCN1N(CCC)c1ccc(F)cc1.CC.
What is the InChIKey of ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine?
The InChIKey is RXMHRKPHIWZEJD-LTMIIBIKSA-N. The full InChI is InChI=1S/C26H26FN5O2.C2H6/c1-4-11-32(22-8-6-21(27)7-9-22)31-12-13-33-24(19(31)3)14-20-5-10-23(25-26(20)34-17-29-25)30-15-18(2)28-16-30;1-2/h5-10,14-17H,3-4,11-13H2,1-2H3;1-2H3/b24-14-;.
What are the key properties of ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine?
ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine has a molecular weight of 489.60 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine is sourced from PubChem (CID 143987880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).