N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide

C21H21N5O3 — CID 42189711

About N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide

N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42189711) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 42189711
• Molecular Formula: C21H21N5O3
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide
• SMILES: Cc1nn(C)cc1[C@H](C)NC(=O)c1coc(COc2cccc3cccnc23)n1
• InChI: InChI=1S/C21H21N5O3/c1-13(16-10-26(3)25-14(16)2)23-21(27)17-11-29-19(24-17)12-28-18-8-4-6-15-7-5-9-22-20(15)18/h4-11,13H,12H2,1-3H3,(H,23,27)/t13-/m0/s1
• InChIKey: IFDRIMPLUYATSP-ZDUSSCGKSA-N
• XLogP: 3.33
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide (CID 42189711) is N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide is Cc1nn(C)cc1[C@H](C)NC(=O)c1coc(COc2cccc3cccnc23)n1.

What is the InChIKey of N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is IFDRIMPLUYATSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13(16-10-26(3)25-14(16)2)23-21(27)17-11-29-19(24-17)12-28-18-8-4-6-15-7-5-9-22-20(15)18/h4-11,13H,12H2,1-3H3,(H,23,27)/t13-/m0/s1.

What are the key properties of N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide?

N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42189711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).