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

C27H35N5O4S2 — CID 71270095

About 3-[[4-[2-[1-(5-propylpyrimidin-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-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol (PubChem CID 71270095) has the molecular formula C27H35N5O4S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is 3-[[4-[2-[1-(5-propylpyrimidin-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-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
• PubChem CID: 71270095
• Molecular Formula: C27H35N5O4S2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.21
• IUPAC Name: 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
• SMILES: CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C27H35N5O4S2/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/h5-7,17-19,23,33H,2-4,8-16H2,1H3
• InChIKey: CLPQNZFSCUEYHL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?

The IUPAC name of 3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol (CID 71270095) is 3-[[4-[2-[1-(5-propylpyrimidin-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-propylpyrimidin-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-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(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]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?

The InChIKey is CLPQNZFSCUEYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S2/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/h5-7,17-19,23,33H,2-4,8-16H2,1H3.

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

3-[[4-[2-[1-(5-propylpyrimidin-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 557.74 g/mol, XLogP of 3.89, 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]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol is sourced from PubChem (CID 71270095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).