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

C30H39N3O6S — CID 70027023

IUPACbut-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCOc1ccc(CCOCCCN2CCC(N(C)C3=Nc4ccccc4CS3)CC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H35N3O2S.C4H4O4/c1-28(26-27-25-7-4-3-6-22(25)20-32-26)23-12-16-29(17-13-23)15-5-18-31-19-14-21-8-10-24(30-2)11-9-21;5-3(6)1-2-4(7)8/h3-4,6-11,23H,5,12-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyHFSXYUCIVVJBLR-UHFFFAOYSA-N
MW569.72 g/mol
LogP4.69
Rot. Bonds11

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

but-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (PubChem CID 70027023) has the molecular formula C30H39N3O6S and a molecular weight of 569.72 g/mol. Its IUPAC name is but-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
PubChem CID70027023
Molecular FormulaC30H39N3O6S
Molecular Weight569.72 g/mol
Exact Mass569.26
IUPAC Namebut-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCOc1ccc(CCOCCCN2CCC(N(C)C3=Nc4ccccc4CS3)CC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H35N3O2S.C4H4O4/c1-28(26-27-25-7-4-3-6-22(25)20-32-26)23-12-16-29(17-13-23)15-5-18-31-19-14-21-8-10-24(30-2)11-9-21;5-3(6)1-2-4(7)8/h3-4,6-11,23H,5,12-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyHFSXYUCIVVJBLR-UHFFFAOYSA-N
XLogP4.69
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.72
LogP ≤ 54.69
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'}

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Related Compounds

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
(Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70197408
(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
(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
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-[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-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70198604
(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-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 54054816
(E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine
CID 70027948
N-[2-(4-chlorophenyl)ethyl]-N-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]benzamide
CID 44589629
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The IUPAC name of 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) is but-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for but-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for but-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is COc1ccc(CCOCCCN2CCC(N(C)C3=Nc4ccccc4CS3)CC2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The InChIKey is HFSXYUCIVVJBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2S.C4H4O4/c1-28(26-27-25-7-4-3-6-22(25)20-32-26)23-12-16-29(17-13-23)15-5-18-31-19-14-21-8-10-24(30-2)11-9-21;5-3(6)1-2-4(7)8/h3-4,6-11,23H,5,12-20H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
but-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 569.72 g/mol, XLogP of 4.69, 11 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-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 70027023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).