1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

C21H24FN3O2S — CID 14575827

IUPAC1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
SMILESOC(COc1ccc(F)cc1)CN1CCC(Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H24FN3O2S/c22-15-5-7-18(8-6-15)27-14-17(26)13-25-11-9-16(10-12-25)23-21-24-19-3-1-2-4-20(19)28-21/h1-8,16-17,26H,9-14H2,(H,23,24)
InChIKeyUOXOGSQKTNTROI-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.75
Rot. Bonds7

About 1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 14575827) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
PubChem CID14575827
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
SMILESOC(COc1ccc(F)cc1)CN1CCC(Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H24FN3O2S/c22-15-5-7-18(8-6-15)27-14-17(26)13-25-11-9-16(10-12-25)23-21-24-19-3-1-2-4-20(19)28-21/h1-8,16-17,26H,9-14H2,(H,23,24)
InChIKeyUOXOGSQKTNTROI-UHFFFAOYSA-N
XLogP3.75
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol (CID 14575827) is 1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol is OC(COc1ccc(F)cc1)CN1CCC(Nc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is UOXOGSQKTNTROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c22-15-5-7-18(8-6-15)27-14-17(26)13-25-11-9-16(10-12-25)23-21-24-19-3-1-2-4-20(19)28-21/h1-8,16-17,26H,9-14H2,(H,23,24).
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 401.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 14575827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).