N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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

C25H31N7O3S2 — CID 177491919

About N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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-[[[2-[6-(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 (PubChem CID 177491919) has the molecular formula C25H31N7O3S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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
• PubChem CID: 177491919
• Molecular Formula: C25H31N7O3S2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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
• SMILES: CC1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCN(C)C)cs4)cs3)C3(CC3)NC2=O)=N1
• InChI: InChI=1S/C25H31N7O3S2/c1-14-4-5-16(28-14)21-15(25(6-7-25)31-23(21)35)10-19(33)27-11-20-29-18(13-36-20)24-30-17(12-37-24)22(34)26-8-9-32(2)3/h12-14H,4-11H2,1-3H3,(H,26,34)(H,27,33)(H,31,35)
• InChIKey: ILEAPNYIWYFICS-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 128.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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 (CID 177491919) is N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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 is CC1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCN(C)C)cs4)cs3)C3(CC3)NC2=O)=N1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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?

The InChIKey is ILEAPNYIWYFICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3S2/c1-14-4-5-16(28-14)21-15(25(6-7-25)31-23(21)35)10-19(33)27-11-20-29-18(13-36-20)24-30-17(12-37-24)22(34)26-8-9-32(2)3/h12-14H,4-11H2,1-3H3,(H,26,34)(H,27,33)(H,31,35).

What are the key properties of N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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-[[[2-[6-(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 has a molecular weight of 541.70 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[6-(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 is sourced from PubChem (CID 177491919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).