methyl 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]propanoate

C28H35N5O5S2 — CID 54596262

About methyl 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]propanoate

methyl 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]propanoate (PubChem CID 54596262) has the molecular formula C28H35N5O5S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is methyl 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]propanoate.

Molecular Properties

• Compound Name: methyl 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]propanoate
• PubChem CID: 54596262
• Molecular Formula: C28H35N5O5S2
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.21
• IUPAC Name: methyl 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]propanoate
• SMILES: CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(=O)OC)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C28H35N5O5S2/c1-3-4-20-18-29-27(30-19-20)32-12-9-23(10-13-32)38-28-31-24-6-5-22(17-25(24)39-28)21-7-14-33(15-8-21)40(35,36)16-11-26(34)37-2/h5-7,17-19,23H,3-4,8-16H2,1-2H3
• InChIKey: YGFFRULNHQEEHK-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 114.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 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]propanoate?

The IUPAC name of methyl 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]propanoate (CID 54596262) is methyl 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]propanoate.

What is the SMILES notation for methyl 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]propanoate?

The canonical SMILES for methyl 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]propanoate is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(=O)OC)CC5)cc4s3)CC2)nc1.

What is the InChIKey of methyl 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]propanoate?

The InChIKey is YGFFRULNHQEEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S2/c1-3-4-20-18-29-27(30-19-20)32-12-9-23(10-13-32)38-28-31-24-6-5-22(17-25(24)39-28)21-7-14-33(15-8-21)40(35,36)16-11-26(34)37-2/h5-7,17-19,23H,3-4,8-16H2,1-2H3.

What are the key properties of methyl 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]propanoate?

methyl 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]propanoate has a molecular weight of 585.75 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]propanoate is sourced from PubChem (CID 54596262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).