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

C29H37N3O6S — CID 70197408

IUPAC(Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCOc1ccc(OCCCCN2CCC(N(C)C3=Nc4ccccc4CS3)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H33N3O2S.C4H4O4/c1-27(25-26-24-8-4-3-7-20(24)19-31-25)21-13-16-28(17-14-21)15-5-6-18-30-23-11-9-22(29-2)10-12-23;5-3(6)1-2-4(7)8/h3-4,7-12,21H,5-6,13-19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPSAGFRFHIXWDIV-BTJKTKAUSA-N
MW555.70 g/mol
LogP4.90
Rot. Bonds10

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

(Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (PubChem CID 70197408) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
PubChem CID70197408
Molecular FormulaC29H37N3O6S
Molecular Weight555.70 g/mol
Exact Mass555.24
IUPAC Name(Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCOc1ccc(OCCCCN2CCC(N(C)C3=Nc4ccccc4CS3)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H33N3O2S.C4H4O4/c1-27(25-26-24-8-4-3-7-20(24)19-31-25)21-13-16-28(17-14-21)15-5-6-18-30-23-11-9-22(29-2)10-12-23;5-3(6)1-2-4(7)8/h3-4,7-12,21H,5-6,13-19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPSAGFRFHIXWDIV-BTJKTKAUSA-N
XLogP4.90
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 54.90
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

(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-[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-(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
N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 54054816
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-[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-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-6,7,8-trimethoxy-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70027180
(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
(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
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 (Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (CID 70197408) is (Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is COc1ccc(OCCCCN2CCC(N(C)C3=Nc4ccccc4CS3)CC2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The InChIKey is PSAGFRFHIXWDIV-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H33N3O2S.C4H4O4/c1-27(25-26-24-8-4-3-7-20(24)19-31-25)21-13-16-28(17-14-21)15-5-6-18-30-23-11-9-22(29-2)10-12-23;5-3(6)1-2-4(7)8/h3-4,7-12,21H,5-6,13-19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
(Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 555.70 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 70197408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).