methyl 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate

C27H33N5O6S2 — CID 71275463

About methyl 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate

methyl 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate (PubChem CID 71275463) has the molecular formula C27H33N5O6S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is methyl 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate
• PubChem CID: 71275463
• Molecular Formula: C27H33N5O6S2
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.19
• IUPAC Name: methyl 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate
• SMILES: COC(=O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(OC)cn5)CC4)sc3c2)CC1
• InChI: InChI=1S/C27H33N5O6S2/c1-36-22-17-28-26(29-18-22)31-11-9-21(10-12-31)38-27-30-23-6-5-20(16-24(23)39-27)19-7-13-32(14-8-19)40(34,35)15-3-4-25(33)37-2/h5-7,16-18,21H,3-4,8-15H2,1-2H3
• InChIKey: LOBDQJJLHCNLMC-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 124.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate (CID 71275463) is methyl 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate.

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

The canonical SMILES for methyl 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate is COC(=O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(OC)cn5)CC4)sc3c2)CC1.

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

The InChIKey is LOBDQJJLHCNLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6S2/c1-36-22-17-28-26(29-18-22)31-11-9-21(10-12-31)38-27-30-23-6-5-20(16-24(23)39-27)19-7-13-32(14-8-19)40(34,35)15-3-4-25(33)37-2/h5-7,16-18,21H,3-4,8-15H2,1-2H3.

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

methyl 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate has a molecular weight of 587.72 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate is sourced from PubChem (CID 71275463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).