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

C25H30FN5O4S2 — CID 71275444

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

4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol (PubChem CID 71275444) has the molecular formula C25H30FN5O4S2 and a molecular weight of 547.68 g/mol. Its IUPAC name is 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol
• PubChem CID: 71275444
• Molecular Formula: C25H30FN5O4S2
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.17
• IUPAC Name: 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol
• SMILES: O=S(=O)(CCCCO)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
• InChI: InChI=1S/C25H30FN5O4S2/c26-20-16-27-24(28-17-20)30-9-7-21(8-10-30)35-25-29-22-4-3-19(15-23(22)36-25)18-5-11-31(12-6-18)37(33,34)14-2-1-13-32/h3-5,15-17,21,32H,1-2,6-14H2
• InChIKey: XVOCDLAPZGARHM-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol (CID 71275444) is 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol.

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

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

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

The InChIKey is XVOCDLAPZGARHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4S2/c26-20-16-27-24(28-17-20)30-9-7-21(8-10-30)35-25-29-22-4-3-19(15-23(22)36-25)18-5-11-31(12-6-18)37(33,34)14-2-1-13-32/h3-5,15-17,21,32H,1-2,6-14H2.

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

4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol has a molecular weight of 547.68 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol is sourced from PubChem (CID 71275444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).