1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen

C21H25N3O4 — CID 166532607

About 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen

1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen (PubChem CID 166532607) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen
• PubChem CID: 166532607
• Molecular Formula: C21H25N3O4
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.18
• IUPAC Name: 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen
• SMILES: Cc1c([C@H](C)NC(=O)Nc2ccc3c(c2)OC2(CO2)N3C)oc2ccccc12.[H][H].[H][H]
• InChI: InChI=1S/C21H21N3O4.2H2/c1-12-15-6-4-5-7-17(15)27-19(12)13(2)22-20(25)23-14-8-9-16-18(10-14)28-21(11-26-21)24(16)3;;/h4-10,13H,11H2,1-3H3,(H2,22,23,25);2*1H/t13-,21?;;/m0../s1
• InChIKey: PLICFYLVXUCELI-NOMMPHEFSA-N
• XLogP: 4.63
• TPSA: 79.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen?

The IUPAC name of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen (CID 166532607) is 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen.

What is the SMILES notation for 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen?

The canonical SMILES for 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen is Cc1c([C@H](C)NC(=O)Nc2ccc3c(c2)OC2(CO2)N3C)oc2ccccc12.[H][H].[H][H].

What is the InChIKey of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen?

The InChIKey is PLICFYLVXUCELI-NOMMPHEFSA-N. The full InChI is InChI=1S/C21H21N3O4.2H2/c1-12-15-6-4-5-7-17(15)27-19(12)13(2)22-20(25)23-14-8-9-16-18(10-14)28-21(11-26-21)24(16)3;;/h4-10,13H,11H2,1-3H3,(H2,22,23,25);2*1H/t13-,21?;;/m0../s1.

What are the key properties of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen?

1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen has a molecular weight of 383.45 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen is sourced from PubChem (CID 166532607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).