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

C23H27F2N3O2S — CID 18396754

IUPAC(2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol
SMILESCN(C1=Nc2ccccc2CS1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H27F2N3O2S/c1-27(23-26-22-5-3-2-4-16(22)15-31-23)17-8-10-28(11-9-17)13-18(29)14-30-19-6-7-20(24)21(25)12-19/h2-7,12,17-18,29H,8-11,13-15H2,1H3/t18-/m0/s1
InChIKeyIUSRENJWYRZKQA-SFHVURJKSA-N
MW447.55 g/mol
LogP4.04
Rot. Bonds6

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

(2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol (PubChem CID 18396754) has the molecular formula C23H27F2N3O2S and a molecular weight of 447.55 g/mol. Its IUPAC name is (2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol
PubChem CID18396754
Molecular FormulaC23H27F2N3O2S
Molecular Weight447.55 g/mol
Exact Mass447.18
IUPAC Name(2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol
SMILESCN(C1=Nc2ccccc2CS1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H27F2N3O2S/c1-27(23-26-22-5-3-2-4-16(22)15-31-23)17-8-10-28(11-9-17)13-18(29)14-30-19-6-7-20(24)21(25)12-19/h2-7,12,17-18,29H,8-11,13-15H2,1H3/t18-/m0/s1
InChIKeyIUSRENJWYRZKQA-SFHVURJKSA-N
XLogP4.04
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol (CID 18396754) is (2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol is CN(C1=Nc2ccccc2CS1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol?
The InChIKey is IUSRENJWYRZKQA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27F2N3O2S/c1-27(23-26-22-5-3-2-4-16(22)15-31-23)17-8-10-28(11-9-17)13-18(29)14-30-19-6-7-20(24)21(25)12-19/h2-7,12,17-18,29H,8-11,13-15H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol?
(2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol has a molecular weight of 447.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4H-3,1-benzothiazin-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol is sourced from PubChem (CID 18396754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).