methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate

C25H27F3N2O3S — CID 139757067

IUPACmethyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)Sc2ccccc2N(CCN2CCCCC2)C1=O
InChIInChI=1S/C25H27F3N2O3S/c1-33-23(32)24(17-18-8-7-9-19(16-18)25(26,27)28)22(31)30(15-14-29-12-5-2-6-13-29)20-10-3-4-11-21(20)34-24/h3-4,7-11,16H,2,5-6,12-15,17H2,1H3
InChIKeyZDYPHDYCBLPQAM-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.78
Rot. Bonds6

About methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate

methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate (PubChem CID 139757067) has the molecular formula C25H27F3N2O3S and a molecular weight of 492.56 g/mol. Its IUPAC name is methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate
PubChem CID139757067
Molecular FormulaC25H27F3N2O3S
Molecular Weight492.56 g/mol
Exact Mass492.17
IUPAC Namemethyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)Sc2ccccc2N(CCN2CCCCC2)C1=O
InChIInChI=1S/C25H27F3N2O3S/c1-33-23(32)24(17-18-8-7-9-19(16-18)25(26,27)28)22(31)30(15-14-29-12-5-2-6-13-29)20-10-3-4-11-21(20)34-24/h3-4,7-11,16H,2,5-6,12-15,17H2,1H3
InChIKeyZDYPHDYCBLPQAM-UHFFFAOYSA-N
XLogP4.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 71204758
10-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)phenothiazine
CID 6431810
[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate
CID 2392015
2-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
CID 122150328
N-(2-piperidin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]acetamide
CID 42852643
(2S)-N-(2-piperidin-1-ylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 757431
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane
CID 2944187
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 164596008
N-[[2-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47040518
oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine
CID 157050111

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate (CID 139757067) is methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate is COC(=O)C1(Cc2cccc(C(F)(F)F)c2)Sc2ccccc2N(CCN2CCCCC2)C1=O.
What is the InChIKey of methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate?
The InChIKey is ZDYPHDYCBLPQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3S/c1-33-23(32)24(17-18-8-7-9-19(16-18)25(26,27)28)22(31)30(15-14-29-12-5-2-6-13-29)20-10-3-4-11-21(20)34-24/h3-4,7-11,16H,2,5-6,12-15,17H2,1H3.
What are the key properties of methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate?
methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-(2-piperidin-1-ylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 139757067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).