N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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

C55H77N13O7S4 — CID 159384201

About N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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

N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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 (PubChem CID 159384201) has the molecular formula C55H77N13O7S4 and a molecular weight of 1160.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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
• PubChem CID: 159384201
• Molecular Formula: C55H77N13O7S4
• Molecular Weight: 1160.57 g/mol
• Exact Mass: 1159.50
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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
• SMILES: C.C.CC(C)CCC(=O)C1=C(CC(=O)N(C)Cc2nc(-c3nc(C(=O)NCCN(C)C)cs3)cs2)C2(CC2)NC1=O.C[C@H]1CCC(C2=C(CC(=O)N(C)Cc3nc(-c4nc(C(=O)NCCN(C)C)cs4)cs3)C3(CC3)NC2=O)=N1
• InChI: InChI=1S/C27H36N6O4S2.C26H33N7O3S2.2CH4/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;1-15-5-6-17(28-15)22-16(26(7-8-26)31-24(22)36)11-21(34)33(4)12-20-29-19(14-37-20)25-30-18(13-38-25)23(35)27-9-10-32(2)3;;/h14-16H,6-13H2,1-5H3,(H,28,36)(H,31,37);13-15H,5-12H2,1-4H3,(H,27,35)(H,31,36);2*1H4/t;15-;;/m.0../s1
• InChIKey: LLHGAEGSFSBNGT-GRSHENKXSA-N
• XLogP: 6.63
• TPSA: 244.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.57
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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 (CID 159384201) is N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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 is C.C.CC(C)CCC(=O)C1=C(CC(=O)N(C)Cc2nc(-c3nc(C(=O)NCCN(C)C)cs3)cs2)C2(CC2)NC1=O.C[C@H]1CCC(C2=C(CC(=O)N(C)Cc3nc(-c4nc(C(=O)NCCN(C)C)cs4)cs3)C3(CC3)NC2=O)=N1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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?

The InChIKey is LLHGAEGSFSBNGT-GRSHENKXSA-N. The full InChI is InChI=1S/C27H36N6O4S2.C26H33N7O3S2.2CH4/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;1-15-5-6-17(28-15)22-16(26(7-8-26)31-24(22)36)11-21(34)33(4)12-20-29-19(14-37-20)25-30-18(13-38-25)23(35)27-9-10-32(2)3;;/h14-16H,6-13H2,1-5H3,(H,28,36)(H,31,37);13-15H,5-12H2,1-4H3,(H,27,35)(H,31,36);2*1H4/t;15-;;/m.0../s1.

What are the key properties of N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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?

N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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 has a molecular weight of 1160.57 g/mol, XLogP of 6.63, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-[2-[[methyl-[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide;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 is sourced from PubChem (CID 159384201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).