(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

C29H33F2N3O5S — CID 70197273

IUPAC(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
SMILESCN(C1=NCc2ccccc2C(/C(=C\C(=O)O)C(=O)O)S1)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C29H33F2N3O5S/c1-33(20-10-13-34(14-11-20)12-4-5-15-39-21-8-9-24(30)25(31)16-21)29-32-18-19-6-2-3-7-22(19)27(40-29)23(28(37)38)17-26(35)36/h2-3,6-9,16-17,20,27H,4-5,10-15,18H2,1H3,(H,35,36)(H,37,38)/b23-17+
InChIKeyFQEKTHKTCAJARY-HAVVHWLPSA-N
MW573.66 g/mol
LogP4.96
Rot. Bonds10

About (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

(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 (PubChem CID 70197273) has the molecular formula C29H33F2N3O5S and a molecular weight of 573.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70197273
Molecular FormulaC29H33F2N3O5S
Molecular Weight573.66 g/mol
Exact Mass573.21
IUPAC Name(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
SMILESCN(C1=NCc2ccccc2C(/C(=C\C(=O)O)C(=O)O)S1)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C29H33F2N3O5S/c1-33(20-10-13-34(14-11-20)12-4-5-15-39-21-8-9-24(30)25(31)16-21)29-32-18-19-6-2-3-7-22(19)27(40-29)23(28(37)38)17-26(35)36/h2-3,6-9,16-17,20,27H,4-5,10-15,18H2,1H3,(H,35,36)(H,37,38)/b23-17+
InChIKeyFQEKTHKTCAJARY-HAVVHWLPSA-N
XLogP4.96
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.66
LogP ≤ 54.96
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'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70196852
(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
(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
1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea
CID 18511639
4-methyl-1-(4-naphthalen-2-yloxybutyl)piperidine;oxalic acid
CID 2888640
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
1-[4-(3,4-difluorophenoxy)butyl]-N-ethylpiperidin-4-amine;hydrochloride
CID 18511685
1-[3-(3,4-difluorophenoxy)propyl]piperidin-4-one
CID 39367532
2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid
CID 129324829

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C1=NCc2ccccc2C(/C(=C\C(=O)O)C(=O)O)S1)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (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?
The InChIKey is FQEKTHKTCAJARY-HAVVHWLPSA-N. The full InChI is InChI=1S/C29H33F2N3O5S/c1-33(20-10-13-34(14-11-20)12-4-5-15-39-21-8-9-24(30)25(31)16-21)29-32-18-19-6-2-3-7-22(19)27(40-29)23(28(37)38)17-26(35)36/h2-3,6-9,16-17,20,27H,4-5,10-15,18H2,1H3,(H,35,36)(H,37,38)/b23-17+.
What are the key properties of (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?
(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 has a molecular weight of 573.66 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70197273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).