3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride

C26H35Cl2FN2O3S — CID 67639026

IUPAC3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride
SMILESCl.Cl.Fc1ccc([C@H]2CCN(CCCC3CSCCN3)C[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H33FN2O3S.2ClH/c27-21-5-3-19(4-6-21)24-9-12-29(11-1-2-22-17-33-13-10-28-22)15-20(24)16-30-23-7-8-25-26(14-23)32-18-31-25;;/h3-8,14,20,22,24,28H,1-2,9-13,15-18H2;2*1H/t20-,22?,24-;;/m1../s1
InChIKeyYTYYHZLGBZYZTH-AABKMALRSA-N
MW545.55 g/mol
LogP5.37
Rot. Bonds8

About 3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride

3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride (PubChem CID 67639026) has the molecular formula C26H35Cl2FN2O3S and a molecular weight of 545.55 g/mol. Its IUPAC name is 3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride.

Molecular Properties

Compound Name3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride
PubChem CID67639026
Molecular FormulaC26H35Cl2FN2O3S
Molecular Weight545.55 g/mol
Exact Mass544.17
IUPAC Name3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride
SMILESCl.Cl.Fc1ccc([C@H]2CCN(CCCC3CSCCN3)C[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H33FN2O3S.2ClH/c27-21-5-3-19(4-6-21)24-9-12-29(11-1-2-22-17-33-13-10-28-22)15-20(24)16-30-23-7-8-25-26(14-23)32-18-31-25;;/h3-8,14,20,22,24,28H,1-2,9-13,15-18H2;2*1H/t20-,22?,24-;;/m1../s1
InChIKeyYTYYHZLGBZYZTH-AABKMALRSA-N
XLogP5.37
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride?
The IUPAC name of 3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride (CID 67639026) is 3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride.
What is the SMILES notation for 3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride?
The canonical SMILES for 3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride is Cl.Cl.Fc1ccc([C@H]2CCN(CCCC3CSCCN3)C[C@@H]2COc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride?
The InChIKey is YTYYHZLGBZYZTH-AABKMALRSA-N. The full InChI is InChI=1S/C26H33FN2O3S.2ClH/c27-21-5-3-19(4-6-21)24-9-12-29(11-1-2-22-17-33-13-10-28-22)15-20(24)16-30-23-7-8-25-26(14-23)32-18-31-25;;/h3-8,14,20,22,24,28H,1-2,9-13,15-18H2;2*1H/t20-,22?,24-;;/m1../s1.
What are the key properties of 3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride?
3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride has a molecular weight of 545.55 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride is sourced from PubChem (CID 67639026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).