(2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol

C24H24FNO3S — CID 10137227

IUPAC(2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol
SMILESO[C@H](COc1cccc2occc12)CN1CCC(c2cc3ccc(F)cc3s2)CC1
InChIInChI=1S/C24H24FNO3S/c25-18-5-4-17-12-23(30-24(17)13-18)16-6-9-26(10-7-16)14-19(27)15-29-22-3-1-2-21-20(22)8-11-28-21/h1-5,8,11-13,16,19,27H,6-7,9-10,14-15H2/t19-/m0/s1
InChIKeyOMAWIQDNWUOXMU-IBGZPJMESA-N
MW425.53 g/mol
LogP5.41
Rot. Bonds6

About (2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol

(2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol (PubChem CID 10137227) has the molecular formula C24H24FNO3S and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol
PubChem CID10137227
Molecular FormulaC24H24FNO3S
Molecular Weight425.53 g/mol
Exact Mass425.15
IUPAC Name(2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol
SMILESO[C@H](COc1cccc2occc12)CN1CCC(c2cc3ccc(F)cc3s2)CC1
InChIInChI=1S/C24H24FNO3S/c25-18-5-4-17-12-23(30-24(17)13-18)16-6-9-26(10-7-16)14-19(27)15-29-22-3-1-2-21-20(22)8-11-28-21/h1-5,8,11-13,16,19,27H,6-7,9-10,14-15H2/t19-/m0/s1
InChIKeyOMAWIQDNWUOXMU-IBGZPJMESA-N
XLogP5.41
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol (CID 10137227) is (2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol is O[C@H](COc1cccc2occc12)CN1CCC(c2cc3ccc(F)cc3s2)CC1.
What is the InChIKey of (2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol?
The InChIKey is OMAWIQDNWUOXMU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24FNO3S/c25-18-5-4-17-12-23(30-24(17)13-18)16-6-9-26(10-7-16)14-19(27)15-29-22-3-1-2-21-20(22)8-11-28-21/h1-5,8,11-13,16,19,27H,6-7,9-10,14-15H2/t19-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol?
(2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 425.53 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-4-yloxy)-3-[4-(6-fluoro-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 10137227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).