3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol

C27H37N5O4S2 — CID 71275334

IUPAC3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C27H37N5O4S2/c1-2-4-20-18-28-26(29-19-20)31-11-9-23(10-12-31)36-27-30-24-6-5-22(17-25(24)37-27)21-7-13-32(14-8-21)38(34,35)16-3-15-33/h5-6,17-19,21,23,33H,2-4,7-16H2,1H3
InChIKeyRAEFGVKLJMISJV-UHFFFAOYSA-N
MW559.76 g/mol
LogP3.98
Rot. Bonds10

About 3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol

3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol (PubChem CID 71275334) has the molecular formula C27H37N5O4S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol
PubChem CID71275334
Molecular FormulaC27H37N5O4S2
Molecular Weight559.76 g/mol
Exact Mass559.23
IUPAC Name3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C27H37N5O4S2/c1-2-4-20-18-28-26(29-19-20)31-11-9-23(10-12-31)36-27-30-24-6-5-22(17-25(24)37-27)21-7-13-32(14-8-21)38(34,35)16-3-15-33/h5-6,17-19,21,23,33H,2-4,7-16H2,1H3
InChIKeyRAEFGVKLJMISJV-UHFFFAOYSA-N
XLogP3.98
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.76
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol?
The IUPAC name of 3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol (CID 71275334) is 3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol is CCCc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol?
The InChIKey is RAEFGVKLJMISJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4S2/c1-2-4-20-18-28-26(29-19-20)31-11-9-23(10-12-31)36-27-30-24-6-5-22(17-25(24)37-27)21-7-13-32(14-8-21)38(34,35)16-3-15-33/h5-6,17-19,21,23,33H,2-4,7-16H2,1H3.
What are the key properties of 3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol?
3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol has a molecular weight of 559.76 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol is sourced from PubChem (CID 71275334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).