N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine

C25H32FN3OS — CID 19369405

IUPACN-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine
SMILESCc1ccc2c(c1)CSC(N(C)C1CCN(CCCCOc3ccc(F)cc3)CC1)=N2
InChIInChI=1S/C25H32FN3OS/c1-19-5-10-24-20(17-19)18-31-25(27-24)28(2)22-11-14-29(15-12-22)13-3-4-16-30-23-8-6-21(26)7-9-23/h5-10,17,22H,3-4,11-16,18H2,1-2H3
InChIKeyDLTUXCAOLBDARP-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.62
Rot. Bonds7

About N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine

N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine (PubChem CID 19369405) has the molecular formula C25H32FN3OS and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine
PubChem CID19369405
Molecular FormulaC25H32FN3OS
Molecular Weight441.62 g/mol
Exact Mass441.23
IUPAC NameN-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine
SMILESCc1ccc2c(c1)CSC(N(C)C1CCN(CCCCOc3ccc(F)cc3)CC1)=N2
InChIInChI=1S/C25H32FN3OS/c1-19-5-10-24-20(17-19)18-31-25(27-24)28(2)22-11-14-29(15-12-22)13-3-4-16-30-23-8-6-21(26)7-9-23/h5-10,17,22H,3-4,11-16,18H2,1-2H3
InChIKeyDLTUXCAOLBDARP-UHFFFAOYSA-N
XLogP5.62
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine (CID 19369405) is N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine is Cc1ccc2c(c1)CSC(N(C)C1CCN(CCCCOc3ccc(F)cc3)CC1)=N2.
What is the InChIKey of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine?
The InChIKey is DLTUXCAOLBDARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3OS/c1-19-5-10-24-20(17-19)18-31-25(27-24)28(2)22-11-14-29(15-12-22)13-3-4-16-30-23-8-6-21(26)7-9-23/h5-10,17,22H,3-4,11-16,18H2,1-2H3.
What are the key properties of N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine?
N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 441.62 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N,6-dimethyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 19369405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).