N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine

C26H35N3O2S — CID 54416469

IUPACN-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCOc1ccc(OCCCCCN2CCC(N(C)C3=Nc4ccccc4CS3)CC2)cc1
InChIInChI=1S/C26H35N3O2S/c1-28(26-27-25-9-5-4-8-21(25)20-32-26)22-14-17-29(18-15-22)16-6-3-7-19-31-24-12-10-23(30-2)11-13-24/h4-5,8-13,22H,3,6-7,14-20H2,1-2H3
InChIKeyVXUJURUPIWMSBP-UHFFFAOYSA-N
MW453.65 g/mol
LogP5.57
Rot. Bonds9

About N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine

N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (PubChem CID 54416469) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
PubChem CID54416469
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC NameN-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCOc1ccc(OCCCCCN2CCC(N(C)C3=Nc4ccccc4CS3)CC2)cc1
InChIInChI=1S/C26H35N3O2S/c1-28(26-27-25-9-5-4-8-21(25)20-32-26)22-14-17-29(18-15-22)16-6-3-7-19-31-24-12-10-23(30-2)11-13-24/h4-5,8-13,22H,3,6-7,14-20H2,1-2H3
InChIKeyVXUJURUPIWMSBP-UHFFFAOYSA-N
XLogP5.57
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 54054816
(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-[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
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
1-[6-(3-methoxyphenoxy)hexyl]-4-methylpiperidine
CID 11836207
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
4-[4-[6-(4-methoxyphenoxy)hexyl]piperazin-1-yl]-2,6-dipyridin-2-ylpyrimidine
CID 19894595
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (CID 54416469) is N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is COc1ccc(OCCCCCN2CCC(N(C)C3=Nc4ccccc4CS3)CC2)cc1.
What is the InChIKey of N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The InChIKey is VXUJURUPIWMSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-28(26-27-25-9-5-4-8-21(25)20-32-26)22-14-17-29(18-15-22)16-6-3-7-19-31-24-12-10-23(30-2)11-13-24/h4-5,8-13,22H,3,6-7,14-20H2,1-2H3.
What are the key properties of N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 453.65 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-methoxyphenoxy)pentyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 54416469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).