methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine

C43H54F2N4O7S — CID 157384259

IUPACmethane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine
SMILESC.C1CCNCC1.COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(C)cc2F)cc1.COC(=O)c1ccc(CNc2ccc(C)cc2F)cc1
InChIInChI=1S/C21H23FN2O5S.C16H16FNO2.C5H11N.CH4/c1-15-3-8-19(18(22)13-15)24(21(26)23-9-11-30(27,28)12-10-23)14-16-4-6-17(7-5-16)20(25)29-2;1-11-3-8-15(14(17)9-11)18-10-12-4-6-13(7-5-12)16(19)20-2;1-2-4-6-5-3-1;/h3-8,13H,9-12,14H2,1-2H3;3-9,18H,10H2,1-2H3;6H,1-5H2;1H4
InChIKeyBLFYQMJEFMDPMZ-UHFFFAOYSA-N
MW808.99 g/mol
LogP7.71
Rot. Bonds8

About methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine

methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine (PubChem CID 157384259) has the molecular formula C43H54F2N4O7S and a molecular weight of 808.99 g/mol. Its IUPAC name is methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine.

Molecular Properties

Compound Namemethane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine
PubChem CID157384259
Molecular FormulaC43H54F2N4O7S
Molecular Weight808.99 g/mol
Exact Mass808.37
IUPAC Namemethane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine
SMILESC.C1CCNCC1.COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(C)cc2F)cc1.COC(=O)c1ccc(CNc2ccc(C)cc2F)cc1
InChIInChI=1S/C21H23FN2O5S.C16H16FNO2.C5H11N.CH4/c1-15-3-8-19(18(22)13-15)24(21(26)23-9-11-30(27,28)12-10-23)14-16-4-6-17(7-5-16)20(25)29-2;1-11-3-8-15(14(17)9-11)18-10-12-4-6-13(7-5-12)16(19)20-2;1-2-4-6-5-3-1;/h3-8,13H,9-12,14H2,1-2H3;3-9,18H,10H2,1-2H3;6H,1-5H2;1H4
InChIKeyBLFYQMJEFMDPMZ-UHFFFAOYSA-N
XLogP7.71
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.99
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate
CID 28879318
N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784678
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide
CID 170095629
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate
CID 140894145
methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine
CID 161197771
methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 154989783
N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate
CID 159182474
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 86281861
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894448

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine?
The IUPAC name of methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine (CID 157384259) is methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine.
What is the SMILES notation for methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine?
The canonical SMILES for methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine is C.C1CCNCC1.COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(C)cc2F)cc1.COC(=O)c1ccc(CNc2ccc(C)cc2F)cc1.
What is the InChIKey of methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine?
The InChIKey is BLFYQMJEFMDPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S.C16H16FNO2.C5H11N.CH4/c1-15-3-8-19(18(22)13-15)24(21(26)23-9-11-30(27,28)12-10-23)14-16-4-6-17(7-5-16)20(25)29-2;1-11-3-8-15(14(17)9-11)18-10-12-4-6-13(7-5-12)16(19)20-2;1-2-4-6-5-3-1;/h3-8,13H,9-12,14H2,1-2H3;3-9,18H,10H2,1-2H3;6H,1-5H2;1H4.
What are the key properties of methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine?
methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine has a molecular weight of 808.99 g/mol, XLogP of 7.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine is sourced from PubChem (CID 157384259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).