(2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol

C26H28ClNO3S — CID 59124161

IUPAC(2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol
SMILESCc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5cc(Cl)ccc5s4)C[C@@H]3C)cccc2o1
InChIInChI=1S/C26H28ClNO3S/c1-16-10-18(26-13-19-12-20(27)6-7-25(19)32-26)8-9-28(16)14-21(29)15-30-23-4-3-5-24-22(23)11-17(2)31-24/h3-7,11-13,16,18,21,29H,8-10,14-15H2,1-2H3/t16-,18+,21-/m0/s1
InChIKeyZKQYCPHQJYJZRI-CDXJDZJCSA-N
MW470.03 g/mol
LogP6.62
Rot. Bonds6

About (2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol

(2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol (PubChem CID 59124161) has the molecular formula C26H28ClNO3S and a molecular weight of 470.03 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol
PubChem CID59124161
Molecular FormulaC26H28ClNO3S
Molecular Weight470.03 g/mol
Exact Mass469.15
IUPAC Name(2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol
SMILESCc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5cc(Cl)ccc5s4)C[C@@H]3C)cccc2o1
InChIInChI=1S/C26H28ClNO3S/c1-16-10-18(26-13-19-12-20(27)6-7-25(19)32-26)8-9-28(16)14-21(29)15-30-23-4-3-5-24-22(23)11-17(2)31-24/h3-7,11-13,16,18,21,29H,8-10,14-15H2,1-2H3/t16-,18+,21-/m0/s1
InChIKeyZKQYCPHQJYJZRI-CDXJDZJCSA-N
XLogP6.62
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.03
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol?
The IUPAC name of (2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol (CID 59124161) is (2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol is Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cc5cc(Cl)ccc5s4)C[C@@H]3C)cccc2o1.
What is the InChIKey of (2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol?
The InChIKey is ZKQYCPHQJYJZRI-CDXJDZJCSA-N. The full InChI is InChI=1S/C26H28ClNO3S/c1-16-10-18(26-13-19-12-20(27)6-7-25(19)32-26)8-9-28(16)14-21(29)15-30-23-4-3-5-24-22(23)11-17(2)31-24/h3-7,11-13,16,18,21,29H,8-10,14-15H2,1-2H3/t16-,18+,21-/m0/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol?
(2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol has a molecular weight of 470.03 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 59124161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).