2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate

C25H32F2N4O2S — CID 145238410

IUPAC2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)CCN2CCC(C)CC2)cc1
InChIInChI=1S/C25H32F2N4O2S/c1-20-12-14-30(15-13-20)16-17-34(32)31(23-6-4-3-5-7-23)18-21-8-10-22(11-9-21)25(29-28-2)33-19-24(26)27/h3-11,20,24H,2,12-19H2,1H3/b29-25-
InChIKeyDVTAHIXPAIVOQE-GNVQSUKOSA-N
MW490.62 g/mol
LogP4.73
Rot. Bonds11

About 2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate

2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate (PubChem CID 145238410) has the molecular formula C25H32F2N4O2S and a molecular weight of 490.62 g/mol. Its IUPAC name is 2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate.

Molecular Properties

Compound Name2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate
PubChem CID145238410
Molecular FormulaC25H32F2N4O2S
Molecular Weight490.62 g/mol
Exact Mass490.22
IUPAC Name2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)CCN2CCC(C)CC2)cc1
InChIInChI=1S/C25H32F2N4O2S/c1-20-12-14-30(15-13-20)16-17-34(32)31(23-6-4-3-5-7-23)18-21-8-10-22(11-9-21)25(29-28-2)33-19-24(26)27/h3-11,20,24H,2,12-19H2,1H3/b29-25-
InChIKeyDVTAHIXPAIVOQE-GNVQSUKOSA-N
XLogP4.73
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate
CID 145238959
2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate
CID 145238778
N-benzyl-3-(4-methylpiperidin-1-yl)-N-phenylpropanamide
CID 109014601
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanesulfinamide
CID 145238761
N-methyl-3-(4-methylpiperidin-1-yl)-N-phenylpropanamide
CID 109014553
3-(4-methylazepan-1-yl)-1-phenylpropan-1-one
CID 55249403
N-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfinamide
CID 91049315
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111799496
(2R)-2-amino-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-phenylpropanamide
CID 78984703
N-benzyl-N-methyl-2-(4-methylpiperidin-1-yl)propanamide
CID 134062840
1-(4-methylpiperidin-1-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 134032072

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate?
The IUPAC name of 2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate (CID 145238410) is 2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate.
What is the SMILES notation for 2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate?
The canonical SMILES for 2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate is C=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)CCN2CCC(C)CC2)cc1.
What is the InChIKey of 2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate?
The InChIKey is DVTAHIXPAIVOQE-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H32F2N4O2S/c1-20-12-14-30(15-13-20)16-17-34(32)31(23-6-4-3-5-7-23)18-21-8-10-22(11-9-21)25(29-28-2)33-19-24(26)27/h3-11,20,24H,2,12-19H2,1H3/b29-25-.
What are the key properties of 2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate?
2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate has a molecular weight of 490.62 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate is sourced from PubChem (CID 145238410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).