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

C25H33N3O2S — CID 54054816

IUPACN-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCOc1ccccc1OCCCCN1CCC(N(C)C2=Nc3ccccc3CS2)CC1
InChIInChI=1S/C25H33N3O2S/c1-27(25-26-22-10-4-3-9-20(22)19-31-25)21-13-16-28(17-14-21)15-7-8-18-30-24-12-6-5-11-23(24)29-2/h3-6,9-12,21H,7-8,13-19H2,1-2H3
InChIKeyLVMPVQQLBAGSHH-UHFFFAOYSA-N
MW439.63 g/mol
LogP5.18
Rot. Bonds8

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

N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (PubChem CID 54054816) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
PubChem CID54054816
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC NameN-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCOc1ccccc1OCCCCN1CCC(N(C)C2=Nc3ccccc3CS2)CC1
InChIInChI=1S/C25H33N3O2S/c1-27(25-26-22-10-4-3-9-20(22)19-31-25)21-13-16-28(17-14-21)15-7-8-18-30-24-12-6-5-11-23(24)29-2/h3-6,9-12,21H,7-8,13-19H2,1-2H3
InChIKeyLVMPVQQLBAGSHH-UHFFFAOYSA-N
XLogP5.18
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (CID 54054816) is N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is COc1ccccc1OCCCCN1CCC(N(C)C2=Nc3ccccc3CS2)CC1.
What is the InChIKey of N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The InChIKey is LVMPVQQLBAGSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-27(25-26-22-10-4-3-9-20(22)19-31-25)21-13-16-28(17-14-21)15-7-8-18-30-24-12-6-5-11-23(24)29-2/h3-6,9-12,21H,7-8,13-19H2,1-2H3.
What are the key properties of N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 439.63 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 54054816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).