cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate

C22H24N4O5S — CID 123740581

About cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate

cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate (PubChem CID 123740581) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate
• PubChem CID: 123740581
• Molecular Formula: C22H24N4O5S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.15
• IUPAC Name: cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate
• SMILES: NC(=O)C(O)N1C2=C(CCOc3cc(-c4cn[nH]c4)ccc32)SC1C(=O)OC1CCCC1
• InChI: InChI=1S/C22H24N4O5S/c23-19(27)20(28)26-18-15-6-5-12(13-10-24-25-11-13)9-16(15)30-8-7-17(18)32-21(26)22(29)31-14-3-1-2-4-14/h5-6,9-11,14,20-21,28H,1-4,7-8H2,(H2,23,27)(H,24,25)
• InChIKey: DNYVARBYVIVLGZ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 130.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate?

The IUPAC name of cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate (CID 123740581) is cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate.

What is the SMILES notation for cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate?

The canonical SMILES for cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate is NC(=O)C(O)N1C2=C(CCOc3cc(-c4cn[nH]c4)ccc32)SC1C(=O)OC1CCCC1.

What is the InChIKey of cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate?

The InChIKey is DNYVARBYVIVLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c23-19(27)20(28)26-18-15-6-5-12(13-10-24-25-11-13)9-16(15)30-8-7-17(18)32-21(26)22(29)31-14-3-1-2-4-14/h5-6,9-11,14,20-21,28H,1-4,7-8H2,(H2,23,27)(H,24,25).

What are the key properties of cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate?

cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 1-(2-amino-1-hydroxy-2-oxoethyl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 123740581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).