tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate

C29H36N4O6S — CID 87623171

About tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate

tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate (PubChem CID 87623171) has the molecular formula C29H36N4O6S and a molecular weight of 568.70 g/mol. Its IUPAC name is tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate
• PubChem CID: 87623171
• Molecular Formula: C29H36N4O6S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.24
• IUPAC Name: tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate
• SMILES: CC(=O)Nc1nc2c(OC3C=C(C4=CCN(C(=O)OC(C)(C)C)CC4)C=CN3C(=O)OC(C)(C)C)cccc2s1
• InChI: InChI=1S/C29H36N4O6S/c1-18(34)30-25-31-24-21(9-8-10-22(24)40-25)37-23-17-20(13-16-33(23)27(36)39-29(5,6)7)19-11-14-32(15-12-19)26(35)38-28(2,3)4/h8-11,13,16-17,23H,12,14-15H2,1-7H3,(H,30,31,34)
• InChIKey: LMFQHNPCSBGTLG-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate (CID 87623171) is tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate is CC(=O)Nc1nc2c(OC3C=C(C4=CCN(C(=O)OC(C)(C)C)CC4)C=CN3C(=O)OC(C)(C)C)cccc2s1.

What is the InChIKey of tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate?

The InChIKey is LMFQHNPCSBGTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6S/c1-18(34)30-25-31-24-21(9-8-10-22(24)40-25)37-23-17-20(13-16-33(23)27(36)39-29(5,6)7)19-11-14-32(15-12-19)26(35)38-28(2,3)4/h8-11,13,16-17,23H,12,14-15H2,1-7H3,(H,30,31,34).

What are the key properties of tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate?

tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate has a molecular weight of 568.70 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1-carboxylate is sourced from PubChem (CID 87623171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).