2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide

C22H32N4O3S — CID 110048439

About 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110048439) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide
• PubChem CID: 110048439
• Molecular Formula: C22H32N4O3S
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.22
• IUPAC Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C/N=C(/NC1CCOC2(CCSC2)C1)NC1CCOc2ccccc21
• InChI: InChI=1S/C22H32N4O3S/c1-26(2)20(27)14-23-21(24-16-7-11-29-22(13-16)9-12-30-15-22)25-18-8-10-28-19-6-4-3-5-17(18)19/h3-6,16,18H,7-15H2,1-2H3,(H2,23,24,25)
• InChIKey: QLAWPTRPBOIOSB-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110048439) is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NC1CCOC2(CCSC2)C1)NC1CCOc2ccccc21.

What is the InChIKey of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide?

The InChIKey is QLAWPTRPBOIOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-26(2)20(27)14-23-21(24-16-7-11-29-22(13-16)9-12-30-15-22)25-18-8-10-28-19-6-4-3-5-17(18)19/h3-6,16,18H,7-15H2,1-2H3,(H2,23,24,25).

What are the key properties of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide?

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 432.59 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110048439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).