N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine

C24H30FN3O2S — CID 19369459

IUPACN-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCOc1ccc2c(c1)CSC(N(C)C1CCN(CCCOc3ccc(F)cc3)CC1)=N2
InChIInChI=1S/C24H30FN3O2S/c1-27(24-26-23-9-8-22(29-2)16-18(23)17-31-24)20-10-13-28(14-11-20)12-3-15-30-21-6-4-19(25)5-7-21/h4-9,16,20H,3,10-15,17H2,1-2H3
InChIKeyNEQMTLSEYSESJG-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.93
Rot. Bonds7

About N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine

N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine (PubChem CID 19369459) has the molecular formula C24H30FN3O2S and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine
PubChem CID19369459
Molecular FormulaC24H30FN3O2S
Molecular Weight443.59 g/mol
Exact Mass443.20
IUPAC NameN-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCOc1ccc2c(c1)CSC(N(C)C1CCN(CCCOc3ccc(F)cc3)CC1)=N2
InChIInChI=1S/C24H30FN3O2S/c1-27(24-26-23-9-8-22(29-2)16-18(23)17-31-24)20-10-13-28(14-11-20)12-3-15-30-21-6-4-19(25)5-7-21/h4-9,16,20H,3,10-15,17H2,1-2H3
InChIKeyNEQMTLSEYSESJG-UHFFFAOYSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.93
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-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine (CID 19369459) is N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine is COc1ccc2c(c1)CSC(N(C)C1CCN(CCCOc3ccc(F)cc3)CC1)=N2.
What is the InChIKey of N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine?
The InChIKey is NEQMTLSEYSESJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2S/c1-27(24-26-23-9-8-22(29-2)16-18(23)17-31-24)20-10-13-28(14-11-20)12-3-15-30-21-6-4-19(25)5-7-21/h4-9,16,20H,3,10-15,17H2,1-2H3.
What are the key properties of N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine?
N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 443.59 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-6-methoxy-N-methyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 19369459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).