1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea

C20H23N5O3 — CID 71717411

About 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea

1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea (PubChem CID 71717411) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea.

Molecular Properties

• Compound Name: 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea
• PubChem CID: 71717411
• Molecular Formula: C20H23N5O3
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.18
• IUPAC Name: 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea
• SMILES: C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)Nc2nnc(-c3ccc(OC)cc3)o2)C1
• InChI: InChI=1S/C20H23N5O3/c1-12(2)15-6-5-13(3)17(11-15)22-24-19(26)21-20-25-23-18(28-20)14-7-9-16(27-4)10-8-14/h5,7-10,15H,1,6,11H2,2-4H3,(H2,21,24,25,26)/b22-17+/t15-/m1/s1
• InChIKey: ABKBQZADEOTGAE-HDHZYAPQSA-N
• XLogP: 4.16
• TPSA: 101.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea?

The IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea (CID 71717411) is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea.

What is the SMILES notation for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea?

The canonical SMILES for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea is C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)Nc2nnc(-c3ccc(OC)cc3)o2)C1.

What is the InChIKey of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea?

The InChIKey is ABKBQZADEOTGAE-HDHZYAPQSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-12(2)15-6-5-13(3)17(11-15)22-24-19(26)21-20-25-23-18(28-20)14-7-9-16(27-4)10-8-14/h5,7-10,15H,1,6,11H2,2-4H3,(H2,21,24,25,26)/b22-17+/t15-/m1/s1.

What are the key properties of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea?

1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea has a molecular weight of 381.44 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea is sourced from PubChem (CID 71717411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).