3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol

C24H28FN5O4S2 — CID 71275443

About 3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol

3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol (PubChem CID 71275443) has the molecular formula C24H28FN5O4S2 and a molecular weight of 533.65 g/mol. Its IUPAC name is 3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
• PubChem CID: 71275443
• Molecular Formula: C24H28FN5O4S2
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.16
• IUPAC Name: 3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
• SMILES: O=S(=O)(CCCO)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
• InChI: InChI=1S/C24H28FN5O4S2/c25-19-15-26-23(27-16-19)29-8-6-20(7-9-29)34-24-28-21-3-2-18(14-22(21)35-24)17-4-10-30(11-5-17)36(32,33)13-1-12-31/h2-4,14-16,20,31H,1,5-13H2
• InChIKey: KQMAILBZDAXTBP-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?

The IUPAC name of 3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol (CID 71275443) is 3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol.

What is the SMILES notation for 3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?

The canonical SMILES for 3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol is O=S(=O)(CCCO)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1.

What is the InChIKey of 3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?

The InChIKey is KQMAILBZDAXTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4S2/c25-19-15-26-23(27-16-19)29-8-6-20(7-9-29)34-24-28-21-3-2-18(14-22(21)35-24)17-4-10-30(11-5-17)36(32,33)13-1-12-31/h2-4,14-16,20,31H,1,5-13H2.

What are the key properties of 3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?

3-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol has a molecular weight of 533.65 g/mol, XLogP of 3.07, 8 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-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol is sourced from PubChem (CID 71275443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).