1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C26H29N5O5S — CID 170049149

About 1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170049149) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170049149
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: 1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)Cc2cc(OC3CN(C=O)C3)no2)cc1
• InChI: InChI=1S/C26H29N5O5S/c1-16(18-5-7-19(8-6-18)25-17(2)27-14-37-25)28-26(34)22-4-3-9-31(22)24(33)11-20-10-23(29-36-20)35-21-12-30(13-21)15-32/h5-8,10,14-16,21-22H,3-4,9,11-13H2,1-2H3,(H,28,34)
• InChIKey: NJHNXYOVSPKVKA-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 117.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170049149) is 1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)Cc2cc(OC3CN(C=O)C3)no2)cc1.

What is the InChIKey of 1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is NJHNXYOVSPKVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-16(18-5-7-19(8-6-18)25-17(2)27-14-37-25)28-26(34)22-4-3-9-31(22)24(33)11-20-10-23(29-36-20)35-21-12-30(13-21)15-32/h5-8,10,14-16,21-22H,3-4,9,11-13H2,1-2H3,(H,28,34).

What are the key properties of 1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 523.62 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170049149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).