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

C27H34FN5O4S2 — CID 71275439

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

5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol (PubChem CID 71275439) has the molecular formula C27H34FN5O4S2 and a molecular weight of 575.73 g/mol. Its IUPAC name is 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol.

Molecular Properties

• Compound Name: 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol
• PubChem CID: 71275439
• Molecular Formula: C27H34FN5O4S2
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.20
• IUPAC Name: 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol
• SMILES: CC(C)(O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
• InChI: InChI=1S/C27H34FN5O4S2/c1-27(2,34)10-3-15-39(35,36)33-13-6-19(7-14-33)20-4-5-23-24(16-20)38-26(31-23)37-22-8-11-32(12-9-22)25-29-17-21(28)18-30-25/h4-6,16-18,22,34H,3,7-15H2,1-2H3
• InChIKey: QSDLEMANBLTCSD-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol (CID 71275439) is 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol.

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

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

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

The InChIKey is QSDLEMANBLTCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4S2/c1-27(2,34)10-3-15-39(35,36)33-13-6-19(7-14-33)20-4-5-23-24(16-20)38-26(31-23)37-22-8-11-32(12-9-22)25-29-17-21(28)18-30-25/h4-6,16-18,22,34H,3,7-15H2,1-2H3.

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

5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol has a molecular weight of 575.73 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpentan-2-ol is sourced from PubChem (CID 71275439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).