9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

C20H17N3O4S — CID 71714712

About 9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (PubChem CID 71714712) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
• PubChem CID: 71714712
• Molecular Formula: C20H17N3O4S
• Molecular Weight: 395.44 g/mol
• Exact Mass: 395.09
• IUPAC Name: 9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
• SMILES: Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2CCO3)no1
• InChI: InChI=1S/C20H17N3O4S/c1-11-9-16(23-27-11)20(2,25)7-5-12-3-4-14-13(10-12)17-15(6-8-26-14)28-19(22-17)18(21)24/h3-4,9-10,25H,6,8H2,1-2H3,(H2,21,24)/t20-/m1/s1
• InChIKey: ZOVBNYKQIZBMBY-HXUWFJFHSA-N
• XLogP: 2.40
• TPSA: 111.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?

The IUPAC name of 9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (CID 71714712) is 9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.

What is the SMILES notation for 9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?

The canonical SMILES for 9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2CCO3)no1.

What is the InChIKey of 9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?

The InChIKey is ZOVBNYKQIZBMBY-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-11-9-16(23-27-11)20(2,25)7-5-12-3-4-14-13(10-12)17-15(6-8-26-14)28-19(22-17)18(21)24/h3-4,9-10,25H,6,8H2,1-2H3,(H2,21,24)/t20-/m1/s1.

What are the key properties of 9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?

9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 71714712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).