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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).