1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

C23H28FN3O2S — CID 19369414

IUPAC1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
SMILESCN(C1=Nc2ccccc2CS1)C1CCN(CC(O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O2S/c1-26(23-25-22-5-3-2-4-17(22)16-30-23)19-10-12-27(13-11-19)14-20(28)15-29-21-8-6-18(24)7-9-21/h2-9,19-20,28H,10-16H2,1H3
InChIKeyVGNDQQQFKBNXHC-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.90
Rot. Bonds6

About 1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 19369414) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
PubChem CID19369414
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC Name1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
SMILESCN(C1=Nc2ccccc2CS1)C1CCN(CC(O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O2S/c1-26(23-25-22-5-3-2-4-17(22)16-30-23)19-10-12-27(13-11-19)14-20(28)15-29-21-8-6-18(24)7-9-21/h2-9,19-20,28H,10-16H2,1H3
InChIKeyVGNDQQQFKBNXHC-UHFFFAOYSA-N
XLogP3.90
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol (CID 19369414) is 1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol is CN(C1=Nc2ccccc2CS1)C1CCN(CC(O)COc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is VGNDQQQFKBNXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-26(23-25-22-5-3-2-4-17(22)16-30-23)19-10-12-27(13-11-19)14-20(28)15-29-21-8-6-18(24)7-9-21/h2-9,19-20,28H,10-16H2,1H3.
What are the key properties of 1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 429.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 19369414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).