(3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol

C21H24FN3O3S — CID 14575867

IUPAC(3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol
SMILESOC(COc1ccc(F)cc1)CN1CC[C@@H](Nc2nc3ccccc3s2)[C@@H](O)C1
InChIInChI=1S/C21H24FN3O3S/c22-14-5-7-16(8-6-14)28-13-15(26)11-25-10-9-17(19(27)12-25)23-21-24-18-3-1-2-4-20(18)29-21/h1-8,15,17,19,26-27H,9-13H2,(H,23,24)/t15?,17-,19+/m1/s1
InChIKeyKZDOIXUXLCEJPQ-IMNIMJDZSA-N
MW417.51 g/mol
LogP2.72
Rot. Bonds7

About (3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol

(3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol (PubChem CID 14575867) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol
PubChem CID14575867
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name(3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol
SMILESOC(COc1ccc(F)cc1)CN1CC[C@@H](Nc2nc3ccccc3s2)[C@@H](O)C1
InChIInChI=1S/C21H24FN3O3S/c22-14-5-7-16(8-6-14)28-13-15(26)11-25-10-9-17(19(27)12-25)23-21-24-18-3-1-2-4-20(18)29-21/h1-8,15,17,19,26-27H,9-13H2,(H,23,24)/t15?,17-,19+/m1/s1
InChIKeyKZDOIXUXLCEJPQ-IMNIMJDZSA-N
XLogP2.72
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol (CID 14575867) is (3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol is OC(COc1ccc(F)cc1)CN1CC[C@@H](Nc2nc3ccccc3s2)[C@@H](O)C1.
What is the InChIKey of (3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol?
The InChIKey is KZDOIXUXLCEJPQ-IMNIMJDZSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c22-14-5-7-16(8-6-14)28-13-15(26)11-25-10-9-17(19(27)12-25)23-21-24-18-3-1-2-4-20(18)29-21/h1-8,15,17,19,26-27H,9-13H2,(H,23,24)/t15?,17-,19+/m1/s1.
What are the key properties of (3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol?
(3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol has a molecular weight of 417.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol is sourced from PubChem (CID 14575867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).