N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

C51H66N10O9S24 — CID 161384564

About N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (PubChem CID 161384564) has the molecular formula C51H66N10O9S24 and a molecular weight of 1732.76 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• PubChem CID: 161384564
• Molecular Formula: C51H66N10O9S24
• Molecular Weight: 1732.76 g/mol
• Exact Mass: 1729.83
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• SMILES: C.CC(C)CCC(=O)C1=C(CC(=O)N(C)Cc2nc(-c3nc(C(=O)NCCN(C)C)cs3)cs2)C2(CC2)NC1=O.CC(C)CCC(=O)C1=C(CC(=O)N(C)Cc2nc(-c3nc(C(=O)O)cs3)cs2)C2(CC2)NC1=O.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
• InChI: InChI=1S/C27H36N6O4S2.C23H26N4O5S2.CH4.S20/c1-16(2)6-7-20(34)23-17(27(8-9-27)31-25(23)37)12-22(35)33(5)13-21-29-19(15-38-21)26-30-18(14-39-26)24(36)28-10-11-32(3)4;1-12(2)4-5-16(28)19-13(23(6-7-23)26-20(19)30)8-18(29)27(3)9-17-24-14(10-33-17)21-25-15(11-34-21)22(31)32;;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h14-16H,6-13H2,1-5H3,(H,28,36)(H,31,37);10-12H,4-9H2,1-3H3,(H,26,30)(H,31,32);1H4
• InChIKey: VSDXKWIHYAPPRX-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 254.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.76
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (CID 161384564) is N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is C.CC(C)CCC(=O)C1=C(CC(=O)N(C)Cc2nc(-c3nc(C(=O)NCCN(C)C)cs3)cs2)C2(CC2)NC1=O.CC(C)CCC(=O)C1=C(CC(=O)N(C)Cc2nc(-c3nc(C(=O)O)cs3)cs2)C2(CC2)NC1=O.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The InChIKey is VSDXKWIHYAPPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4S2.C23H26N4O5S2.CH4.S20/c1-16(2)6-7-20(34)23-17(27(8-9-27)31-25(23)37)12-22(35)33(5)13-21-29-19(15-38-21)26-30-18(14-39-26)24(36)28-10-11-32(3)4;1-12(2)4-5-16(28)19-13(23(6-7-23)26-20(19)30)8-18(29)27(3)9-17-24-14(10-33-17)21-25-15(11-34-21)22(31)32;;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h14-16H,6-13H2,1-5H3,(H,28,36)(H,31,37);10-12H,4-9H2,1-3H3,(H,26,30)(H,31,32);1H4;.

What are the key properties of N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane has a molecular weight of 1732.76 g/mol, XLogP of 6.74, 23 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;methane;2-[2-[[methyl-[2-[6-(4-methylpentanoyl)-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is sourced from PubChem (CID 161384564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).