(2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol

C24H25FN2O3S — CID 20751436

IUPAC(2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol
SMILESC[C@@H]1C[C@H](c2nc3c(F)cccc3s2)CCN1C[C@H](O)COc1cccc2occc12
InChIInChI=1S/C24H25FN2O3S/c1-15-12-16(24-26-23-19(25)4-2-7-22(23)31-24)8-10-27(15)13-17(28)14-30-21-6-3-5-20-18(21)9-11-29-20/h2-7,9,11,15-17,28H,8,10,12-14H2,1H3/t15-,16-,17+/m1/s1
InChIKeyZKBGKKFTQLZWRK-ZACQAIPSSA-N
MW440.54 g/mol
LogP5.19
Rot. Bonds6

About (2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol

(2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol (PubChem CID 20751436) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol
PubChem CID20751436
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name(2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol
SMILESC[C@@H]1C[C@H](c2nc3c(F)cccc3s2)CCN1C[C@H](O)COc1cccc2occc12
InChIInChI=1S/C24H25FN2O3S/c1-15-12-16(24-26-23-19(25)4-2-7-22(23)31-24)8-10-27(15)13-17(28)14-30-21-6-3-5-20-18(21)9-11-29-20/h2-7,9,11,15-17,28H,8,10,12-14H2,1H3/t15-,16-,17+/m1/s1
InChIKeyZKBGKKFTQLZWRK-ZACQAIPSSA-N
XLogP5.19
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol (CID 20751436) is (2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol is C[C@@H]1C[C@H](c2nc3c(F)cccc3s2)CCN1C[C@H](O)COc1cccc2occc12.
What is the InChIKey of (2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol?
The InChIKey is ZKBGKKFTQLZWRK-ZACQAIPSSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-15-12-16(24-26-23-19(25)4-2-7-22(23)31-24)8-10-27(15)13-17(28)14-30-21-6-3-5-20-18(21)9-11-29-20/h2-7,9,11,15-17,28H,8,10,12-14H2,1H3/t15-,16-,17+/m1/s1.
What are the key properties of (2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol?
(2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol has a molecular weight of 440.54 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 20751436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).