1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol

C27H31NO4S — CID 22595847

IUPAC1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol
SMILESCOc1cccc2sc(C3CCN(CC(O)COc4cccc5oc(C)cc45)C(C)C3)cc12
InChIInChI=1S/C27H31NO4S/c1-17-12-19(27-14-22-23(30-3)6-5-9-26(22)33-27)10-11-28(17)15-20(29)16-31-24-7-4-8-25-21(24)13-18(2)32-25/h4-9,13-14,17,19-20,29H,10-12,15-16H2,1-3H3
InChIKeyNNWMNOCTZDIGBT-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.97
Rot. Bonds7

About 1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol

1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol (PubChem CID 22595847) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol
PubChem CID22595847
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol
SMILESCOc1cccc2sc(C3CCN(CC(O)COc4cccc5oc(C)cc45)C(C)C3)cc12
InChIInChI=1S/C27H31NO4S/c1-17-12-19(27-14-22-23(30-3)6-5-9-26(22)33-27)10-11-28(17)15-20(29)16-31-24-7-4-8-25-21(24)13-18(2)32-25/h4-9,13-14,17,19-20,29H,10-12,15-16H2,1-3H3
InChIKeyNNWMNOCTZDIGBT-UHFFFAOYSA-N
XLogP5.97
TPSA55.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol?
The IUPAC name of 1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol (CID 22595847) is 1-[4-(4-methoxy-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 1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol is COc1cccc2sc(C3CCN(CC(O)COc4cccc5oc(C)cc45)C(C)C3)cc12.
What is the InChIKey of 1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol?
The InChIKey is NNWMNOCTZDIGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-17-12-19(27-14-22-23(30-3)6-5-9-26(22)33-27)10-11-28(17)15-20(29)16-31-24-7-4-8-25-21(24)13-18(2)32-25/h4-9,13-14,17,19-20,29H,10-12,15-16H2,1-3H3.
What are the key properties of 1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol?
1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol has a molecular weight of 465.62 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 22595847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).