(2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile

C19H25F2N5OS — CID 167120422

IUPAC(2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile
SMILESC=N/C=C(\C=C(/C)C#N)OCC1CCN(C(CN)c2scnc2C(F)F)CC1
InChIInChI=1S/C19H25F2N5OS/c1-13(8-22)7-15(10-24-2)27-11-14-3-5-26(6-4-14)16(9-23)18-17(19(20)21)25-12-28-18/h7,10,12,14,16,19H,2-6,9,11,23H2,1H3/b13-7+,15-10+
InChIKeyZJHWIRHNZVHWJV-OOVVNSOSSA-N
MW409.51 g/mol
LogP3.82
Rot. Bonds9

About (2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile

(2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile (PubChem CID 167120422) has the molecular formula C19H25F2N5OS and a molecular weight of 409.51 g/mol. Its IUPAC name is (2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile
PubChem CID167120422
Molecular FormulaC19H25F2N5OS
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name(2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile
SMILESC=N/C=C(\C=C(/C)C#N)OCC1CCN(C(CN)c2scnc2C(F)F)CC1
InChIInChI=1S/C19H25F2N5OS/c1-13(8-22)7-15(10-24-2)27-11-14-3-5-26(6-4-14)16(9-23)18-17(19(20)21)25-12-28-18/h7,10,12,14,16,19H,2-6,9,11,23H2,1H3/b13-7+,15-10+
InChIKeyZJHWIRHNZVHWJV-OOVVNSOSSA-N
XLogP3.82
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile with MolForge

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Related Compounds

2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine
CID 142296710
N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine
CID 174013628
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyridazin-3-yl)oxymethyl]piperidin-1-yl]ethanamine
CID 164530260
N-[(E)-1-[[1-[2-[(2-chloro-6-fluorobenzoyl)amino]-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-(methylideneamino)ethenyl]ethanimidoyl fluoride
CID 174013635
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(pyrazolo[1,5-a]pyrimidin-5-yloxymethyl)piperidin-1-yl]ethanamine
CID 164530310
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]piperidin-1-yl]ethanamine
CID 164530257
2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
CID 164517861
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517874
2-[4-(methoxymethyl)piperidin-1-yl]-2-(3-methylthiophen-2-yl)ethanamine
CID 63972078
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile
CID 134314456
2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 134314418
2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethanamine
CID 118297265

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile (CID 167120422) is (2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile is C=N/C=C(\C=C(/C)C#N)OCC1CCN(C(CN)c2scnc2C(F)F)CC1.
What is the InChIKey of (2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile?
The InChIKey is ZJHWIRHNZVHWJV-OOVVNSOSSA-N. The full InChI is InChI=1S/C19H25F2N5OS/c1-13(8-22)7-15(10-24-2)27-11-14-3-5-26(6-4-14)16(9-23)18-17(19(20)21)25-12-28-18/h7,10,12,14,16,19H,2-6,9,11,23H2,1H3/b13-7+,15-10+.
What are the key properties of (2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile?
(2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile has a molecular weight of 409.51 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile is sourced from PubChem (CID 167120422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).