(5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C22H28N4O3 — CID 97491475

About (5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

(5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 97491475) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
• PubChem CID: 97491475
• Molecular Formula: C22H28N4O3
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.22
• IUPAC Name: (5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
• SMILES: Cc1noc(C)c1CN1CC[C@]2(CC(C(=O)NC[C@@H](C)c3ccccc3)=NO2)C1
• InChI: InChI=1S/C22H28N4O3/c1-15(18-7-5-4-6-8-18)12-23-21(27)20-11-22(29-25-20)9-10-26(14-22)13-19-16(2)24-28-17(19)3/h4-8,15H,9-14H2,1-3H3,(H,23,27)/t15-,22+/m1/s1
• InChIKey: GZOAZYFVOXEUOU-QRQCRPRQSA-N
• XLogP: 2.93
• TPSA: 79.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

The IUPAC name of (5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 97491475) is (5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

What is the SMILES notation for (5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

The canonical SMILES for (5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is Cc1noc(C)c1CN1CC[C@]2(CC(C(=O)NC[C@@H](C)c3ccccc3)=NO2)C1.

What is the InChIKey of (5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

The InChIKey is GZOAZYFVOXEUOU-QRQCRPRQSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15(18-7-5-4-6-8-18)12-23-21(27)20-11-22(29-25-20)9-10-26(14-22)13-19-16(2)24-28-17(19)3/h4-8,15H,9-14H2,1-3H3,(H,23,27)/t15-,22+/m1/s1.

What are the key properties of (5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

(5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 97491475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).