2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide

C23H21N5O3S — CID 92638791

About 2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide

2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide (PubChem CID 92638791) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
• PubChem CID: 92638791
• Molecular Formula: C23H21N5O3S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.14
• IUPAC Name: 2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
• SMILES: CCc1cc(C(=O)N2CC[C@H](c3cc(C(=O)Nc4nccs4)c4ccccc4n3)C2)on1
• InChI: InChI=1S/C23H21N5O3S/c1-2-15-11-20(31-27-15)22(30)28-9-7-14(13-28)19-12-17(16-5-3-4-6-18(16)25-19)21(29)26-23-24-8-10-32-23/h3-6,8,10-12,14H,2,7,9,13H2,1H3,(H,24,26,29)/t14-/m0/s1
• InChIKey: CMGWCNNGDFSURN-AWEZNQCLSA-N
• XLogP: 4.12
• TPSA: 101.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?

The IUPAC name of 2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide (CID 92638791) is 2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide.

What is the SMILES notation for 2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?

The canonical SMILES for 2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide is CCc1cc(C(=O)N2CC[C@H](c3cc(C(=O)Nc4nccs4)c4ccccc4n3)C2)on1.

What is the InChIKey of 2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?

The InChIKey is CMGWCNNGDFSURN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-2-15-11-20(31-27-15)22(30)28-9-7-14(13-28)19-12-17(16-5-3-4-6-18(16)25-19)21(29)26-23-24-8-10-32-23/h3-6,8,10-12,14H,2,7,9,13H2,1H3,(H,24,26,29)/t14-/m0/s1.

What are the key properties of 2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?

2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 92638791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).