3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea

C21H29N5O4 — CID 92895766

About 3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea

3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 92895766) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
• PubChem CID: 92895766
• Molecular Formula: C21H29N5O4
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.22
• IUPAC Name: 3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
• SMILES: CC[C@H](C)NC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCOCC3)cc2)n1
• InChI: InChI=1S/C21H29N5O4/c1-4-15(2)22-21(28)25(3)10-9-18-23-19(30-24-18)16-5-7-17(8-6-16)20(27)26-11-13-29-14-12-26/h5-8,15H,4,9-14H2,1-3H3,(H,22,28)/t15-/m0/s1
• InChIKey: AORINZBLTYDIGE-HNNXBMFYSA-N
• XLogP: 2.19
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

The IUPAC name of 3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 92895766) is 3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

What is the SMILES notation for 3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

The canonical SMILES for 3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is CC[C@H](C)NC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCOCC3)cc2)n1.

What is the InChIKey of 3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

The InChIKey is AORINZBLTYDIGE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-4-15(2)22-21(28)25(3)10-9-18-23-19(30-24-18)16-5-7-17(8-6-16)20(27)26-11-13-29-14-12-26/h5-8,15H,4,9-14H2,1-3H3,(H,22,28)/t15-/m0/s1.

What are the key properties of 3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 415.49 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 92895766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).