[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone

C27H26N4O3S — CID 76828039

About [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone

[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone (PubChem CID 76828039) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone
• PubChem CID: 76828039
• Molecular Formula: C27H26N4O3S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.17
• IUPAC Name: [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone
• SMILES: C/N=C1/C(=CN)C2(CCN(C(=O)c3csc(-c4ccc5c(c4)CCO5)n3)CC2)Oc2ccccc21
• InChI: InChI=1S/C27H26N4O3S/c1-29-24-19-4-2-3-5-23(19)34-27(20(24)15-28)9-11-31(12-10-27)26(32)21-16-35-25(30-21)18-6-7-22-17(14-18)8-13-33-22/h2-7,14-16H,8-13,28H2,1H3/b20-15?,29-24+
• InChIKey: ODLARKTWSMEILV-JKUQDXPKSA-N
• XLogP: 4.07
• TPSA: 90.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone?

The IUPAC name of [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone (CID 76828039) is [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone is C/N=C1/C(=CN)C2(CCN(C(=O)c3csc(-c4ccc5c(c4)CCO5)n3)CC2)Oc2ccccc21.

What is the InChIKey of [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone?

The InChIKey is ODLARKTWSMEILV-JKUQDXPKSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-29-24-19-4-2-3-5-23(19)34-27(20(24)15-28)9-11-31(12-10-27)26(32)21-16-35-25(30-21)18-6-7-22-17(14-18)8-13-33-22/h2-7,14-16H,8-13,28H2,1H3/b20-15?,29-24+.

What are the key properties of [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone?

[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone has a molecular weight of 486.60 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 76828039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).