N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine

C17H22F3N5O2S — CID 174013628

IUPACN-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine
SMILESC=N/C(F)=C(\N=CC)OCC1CCN(C(CN=O)c2scnc2C(F)F)CC1
InChIInChI=1S/C17H22F3N5O2S/c1-3-22-17(16(20)21-2)27-9-11-4-6-25(7-5-11)12(8-24-26)14-13(15(18)19)23-10-28-14/h3,10-12,15H,2,4-9H2,1H3/b17-16+,22-3?
InChIKeyKVIRQDMPEGTNQR-DJYFPSOPSA-N
MW417.46 g/mol
LogP4.50
Rot. Bonds10

About N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine

N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine (PubChem CID 174013628) has the molecular formula C17H22F3N5O2S and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine.

Molecular Properties

Compound NameN-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine
PubChem CID174013628
Molecular FormulaC17H22F3N5O2S
Molecular Weight417.46 g/mol
Exact Mass417.14
IUPAC NameN-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine
SMILESC=N/C(F)=C(\N=CC)OCC1CCN(C(CN=O)c2scnc2C(F)F)CC1
InChIInChI=1S/C17H22F3N5O2S/c1-3-22-17(16(20)21-2)27-9-11-4-6-25(7-5-11)12(8-24-26)14-13(15(18)19)23-10-28-14/h3,10-12,15H,2,4-9H2,1H3/b17-16+,22-3?
InChIKeyKVIRQDMPEGTNQR-DJYFPSOPSA-N
XLogP4.50
TPSA79.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
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-[(6-fluoropyridazin-3-yl)oxymethyl]piperidin-1-yl]ethanamine
CID 164530260
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-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine
CID 142296710
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-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517874
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517794
N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide
CID 134303629
methyl 2-(4-methyl-1,3-thiazol-5-yl)-2-piperazin-1-ylacetate
CID 102766022
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-(4-pyridin-2-yloxypiperidin-1-yl)acetonitrile
CID 164530324
2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 134314418

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine?
The IUPAC name of 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) is N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine.
What is the SMILES notation for N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine?
The canonical SMILES for N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine is C=N/C(F)=C(\N=CC)OCC1CCN(C(CN=O)c2scnc2C(F)F)CC1.
What is the InChIKey of N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine?
The InChIKey is KVIRQDMPEGTNQR-DJYFPSOPSA-N. The full InChI is InChI=1S/C17H22F3N5O2S/c1-3-22-17(16(20)21-2)27-9-11-4-6-25(7-5-11)12(8-24-26)14-13(15(18)19)23-10-28-14/h3,10-12,15H,2,4-9H2,1H3/b17-16+,22-3?.
What are the key properties of N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine?
N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine has a molecular weight of 417.46 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine is sourced from PubChem (CID 174013628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).