2-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]propanoic acid

C28H35N5O5S2 — CID 71269944

About 2-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]propanoic acid

2-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]propanoic acid (PubChem CID 71269944) has the molecular formula C28H35N5O5S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-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]propanoic acid.

Molecular Properties

• Compound Name: 2-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]propanoic acid
• PubChem CID: 71269944
• Molecular Formula: C28H35N5O5S2
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-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]propanoic acid
• SMILES: CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CC(C)C(=O)O)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C28H35N5O5S2/c1-3-4-20-16-29-27(30-17-20)32-11-9-23(10-12-32)38-28-31-24-6-5-22(15-25(24)39-28)21-7-13-33(14-8-21)40(36,37)18-19(2)26(34)35/h5-7,15-17,19,23H,3-4,8-14,18H2,1-2H3,(H,34,35)
• InChIKey: ZHHBRUZLNXZATB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-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]propanoic acid?

The IUPAC name of 2-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]propanoic acid (CID 71269944) is 2-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]propanoic acid.

What is the SMILES notation for 2-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]propanoic acid?

The canonical SMILES for 2-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]propanoic acid is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CC(C)C(=O)O)CC5)cc4s3)CC2)nc1.

What is the InChIKey of 2-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]propanoic acid?

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

What are the key properties of 2-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]propanoic acid?

2-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]propanoic acid has a molecular weight of 585.75 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-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]propanoic acid is sourced from PubChem (CID 71269944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).