6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole

C27H34ClN5O3S2 — CID 54596334

About 6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole

6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (PubChem CID 54596334) has the molecular formula C27H34ClN5O3S2 and a molecular weight of 576.19 g/mol. Its IUPAC name is 6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole.

Molecular Properties

• Compound Name: 6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
• PubChem CID: 54596334
• Molecular Formula: C27H34ClN5O3S2
• Molecular Weight: 576.19 g/mol
• Exact Mass: 575.18
• IUPAC Name: 6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
• SMILES: CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCl)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C27H34ClN5O3S2/c1-2-4-20-18-29-26(30-19-20)32-12-9-23(10-13-32)36-27-31-24-6-5-22(17-25(24)37-27)21-7-14-33(15-8-21)38(34,35)16-3-11-28/h5-7,17-19,23H,2-4,8-16H2,1H3
• InChIKey: YHJDJABVCDLAPC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 88.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.19
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?

The IUPAC name of 6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (CID 54596334) is 6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole.

What is the SMILES notation for 6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?

The canonical SMILES for 6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCl)CC5)cc4s3)CC2)nc1.

What is the InChIKey of 6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?

The InChIKey is YHJDJABVCDLAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3S2/c1-2-4-20-18-29-26(30-19-20)32-12-9-23(10-13-32)36-27-31-24-6-5-22(17-25(24)37-27)21-7-14-33(15-8-21)38(34,35)16-3-11-28/h5-7,17-19,23H,2-4,8-16H2,1H3.

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

6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole has a molecular weight of 576.19 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole is sourced from PubChem (CID 54596334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).