but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine

C28H33F2N3O5S — CID 70196852

IUPACbut-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCN(C1=Nc2ccccc2CS1)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H29F2N3OS.C4H4O4/c1-28(24-27-23-7-3-2-6-18(23)17-31-24)19-10-13-29(14-11-19)12-4-5-15-30-20-8-9-21(25)22(26)16-20;5-3(6)1-2-4(7)8/h2-3,6-9,16,19H,4-5,10-15,17H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWUYLMDMEENVTOW-UHFFFAOYSA-N
MW561.65 g/mol
LogP5.17
Rot. Bonds9

About but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine

but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (PubChem CID 70196852) has the molecular formula C28H33F2N3O5S and a molecular weight of 561.65 g/mol. Its IUPAC name is but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
PubChem CID70196852
Molecular FormulaC28H33F2N3O5S
Molecular Weight561.65 g/mol
Exact Mass561.21
IUPAC Namebut-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCN(C1=Nc2ccccc2CS1)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H29F2N3OS.C4H4O4/c1-28(24-27-23-7-3-2-6-18(23)17-31-24)19-10-13-29(14-11-19)12-4-5-15-30-20-8-9-21(25)22(26)16-20;5-3(6)1-2-4(7)8/h2-3,6-9,16,19H,4-5,10-15,17H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWUYLMDMEENVTOW-UHFFFAOYSA-N
XLogP5.17
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
(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
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
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
N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 54416469
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
N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 54054816
(Z)-2-[3-[[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,5-dihydro-2,4-benzothiazepin-1-yl]but-2-enedioic acid
CID 70197273
(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
1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea
CID 18511639
1-[4-(3,4-difluorophenoxy)butyl]-N-ethylpiperidin-4-amine;hydrochloride
CID 18511685

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The IUPAC name of but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (CID 70196852) is but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is CN(C1=Nc2ccccc2CS1)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The InChIKey is WUYLMDMEENVTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3OS.C4H4O4/c1-28(24-27-23-7-3-2-6-18(23)17-31-24)19-10-13-29(14-11-19)12-4-5-15-30-20-8-9-21(25)22(26)16-20;5-3(6)1-2-4(7)8/h2-3,6-9,16,19H,4-5,10-15,17H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 561.65 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 70196852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).