tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate

C29H34N6O4S — CID 58203701

About tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate (PubChem CID 58203701) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 58203701
• Molecular Formula: C29H34N6O4S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.24
• IUPAC Name: tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4nccn4C4CN(C(=O)OC(C)(C)C)C4)nc2-3)cn1
• InChI: InChI=1S/C29H34N6O4S/c1-28(2,3)39-27(36)33-15-20(16-33)35-10-9-30-25(35)26-32-24-21-7-6-18(12-22(21)38-11-8-23(24)40-26)19-13-31-34(14-19)17-29(4,5)37/h6-7,9-10,12-14,20,37H,8,11,15-17H2,1-5H3
• InChIKey: ZYMCTLRQRXCQFN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 107.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate (CID 58203701) is tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate is CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4nccn4C4CN(C(=O)OC(C)(C)C)C4)nc2-3)cn1.

What is the InChIKey of tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate?

The InChIKey is ZYMCTLRQRXCQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-28(2,3)39-27(36)33-15-20(16-33)35-10-9-30-25(35)26-32-24-21-7-6-18(12-22(21)38-11-8-23(24)40-26)19-13-31-34(14-19)17-29(4,5)37/h6-7,9-10,12-14,20,37H,8,11,15-17H2,1-5H3.

What are the key properties of tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate has a molecular weight of 562.70 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 58203701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).