6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

C22H25ClN4O3 — CID 45167036

About 6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45167036) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 45167036
• Molecular Formula: C22H25ClN4O3
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.16
• IUPAC Name: 6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: Cc1nonc1CN(C)C(=O)C1CC12CCN(C(=O)/C=C/c1cccc(Cl)c1)CC2
• InChI: InChI=1S/C22H25ClN4O3/c1-15-19(25-30-24-15)14-26(2)21(29)18-13-22(18)8-10-27(11-9-22)20(28)7-6-16-4-3-5-17(23)12-16/h3-7,12,18H,8-11,13-14H2,1-2H3/b7-6+
• InChIKey: KLVPHAWVMIHENL-VOTSOKGWSA-N
• XLogP: 3.33
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of 6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 45167036) is 6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for 6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for 6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is Cc1nonc1CN(C)C(=O)C1CC12CCN(C(=O)/C=C/c1cccc(Cl)c1)CC2.

What is the InChIKey of 6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is KLVPHAWVMIHENL-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-15-19(25-30-24-15)14-26(2)21(29)18-13-22(18)8-10-27(11-9-22)20(28)7-6-16-4-3-5-17(23)12-16/h3-7,12,18H,8-11,13-14H2,1-2H3/b7-6+.

What are the key properties of 6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?

6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45167036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).