2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one

C25H29N5O2S2 — CID 131681654

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 131681654) has the molecular formula C25H29N5O2S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 131681654
• Molecular Formula: C25H29N5O2S2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.18
• IUPAC Name: 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: Cc1nc(CN2CCC3(CN(C(=O)/C=C/c4cccs4)CC3c3cn(C(C)C)cn3)C2=O)cs1
• InChI: InChI=1S/C25H29N5O2S2/c1-17(2)30-13-22(26-16-30)21-12-29(23(31)7-6-20-5-4-10-33-20)15-25(21)8-9-28(24(25)32)11-19-14-34-18(3)27-19/h4-7,10,13-14,16-17,21H,8-9,11-12,15H2,1-3H3/b7-6+
• InChIKey: HMYYFBHWGIBQRG-VOTSOKGWSA-N
• XLogP: 4.35
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 131681654) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one is Cc1nc(CN2CCC3(CN(C(=O)/C=C/c4cccs4)CC3c3cn(C(C)C)cn3)C2=O)cs1.

What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is HMYYFBHWGIBQRG-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H29N5O2S2/c1-17(2)30-13-22(26-16-30)21-12-29(23(31)7-6-20-5-4-10-33-20)15-25(21)8-9-28(24(25)32)11-19-14-34-18(3)27-19/h4-7,10,13-14,16-17,21H,8-9,11-12,15H2,1-3H3/b7-6+.

What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one?

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 495.67 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-7-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 131681654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).