but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine

C28H34FN3O6S — CID 70198604

IUPACbut-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCOc1ccc2c(c1)CSC(N(C)C1CCN(CCCOc3ccc(F)cc3)CC1)=N2.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H30FN3O2S.C4H4O4/c1-27(24-26-23-9-8-22(29-2)16-18(23)17-31-24)20-10-13-28(14-11-20)12-3-15-30-21-6-4-19(25)5-7-21;5-3(6)1-2-4(7)8/h4-9,16,20H,3,10-15,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXBUGDAOJTRMWSN-UHFFFAOYSA-N
MW559.66 g/mol
LogP4.65
Rot. Bonds9

About but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine

but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine (PubChem CID 70198604) has the molecular formula C28H34FN3O6S and a molecular weight of 559.66 g/mol. Its IUPAC name is but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine
PubChem CID70198604
Molecular FormulaC28H34FN3O6S
Molecular Weight559.66 g/mol
Exact Mass559.22
IUPAC Namebut-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCOc1ccc2c(c1)CSC(N(C)C1CCN(CCCOc3ccc(F)cc3)CC1)=N2.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H30FN3O2S.C4H4O4/c1-27(24-26-23-9-8-22(29-2)16-18(23)17-31-24)20-10-13-28(14-11-20)12-3-15-30-21-6-4-19(25)5-7-21;5-3(6)1-2-4(7)8/h4-9,16,20H,3,10-15,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXBUGDAOJTRMWSN-UHFFFAOYSA-N
XLogP4.65
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine 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

(Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70197408
(E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70197473
but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70196852
but-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70027023
but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70027486
(E)-but-2-enedioic acid;N-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70027180
N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 54416469
(Z)-but-2-enedioic acid;N-[1-[3-[2-(3,4-difluorophenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70027544
N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 54054816
4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate
CID 70392622
(2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one
CID 15340625
N-cyclopropyl-N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]propanamide
CID 12050260

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine?
The IUPAC name of but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine (CID 70198604) is but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine is COc1ccc2c(c1)CSC(N(C)C1CCN(CCCOc3ccc(F)cc3)CC1)=N2.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine?
The InChIKey is XBUGDAOJTRMWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2S.C4H4O4/c1-27(24-26-23-9-8-22(29-2)16-18(23)17-31-24)20-10-13-28(14-11-20)12-3-15-30-21-6-4-19(25)5-7-21;5-3(6)1-2-4(7)8/h4-9,16,20H,3,10-15,17H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine?
but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 559.66 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 70198604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).