N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide

C65H93N13O4S — CID 168903696

About N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide

N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 168903696) has the molecular formula C65H93N13O4S and a molecular weight of 1152.61 g/mol. Its IUPAC name is N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 168903696
• Molecular Formula: C65H93N13O4S
• Molecular Weight: 1152.61 g/mol
• Exact Mass: 1151.72
• IUPAC Name: N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(C(C)C)C2CC(N3CCC(CN4CCC(CN5CCC6(CC5)CC(N5CCC(C(C)n7cc(C(/C=C(\N)c8ccccc8O)=C(N)N)cn7)CC5)C6)CC4)CC3)=NO2)cc1
• InChI: InChI=1S/C65H93N13O4S/c1-42(2)60(64(81)77-24-8-10-56(77)63(80)71-43(3)48-12-14-50(15-13-48)61-44(4)69-41-83-61)58-34-59(72-82-58)76-27-18-47(19-28-76)38-73-25-16-46(17-26-73)39-74-31-22-65(23-32-74)35-52(36-65)75-29-20-49(21-30-75)45(5)78-40-51(37-70-78)54(62(67)68)33-55(66)53-9-6-7-11-57(53)79/h6-7,9,11-15,33,37,40-43,45-47,49,52,56,58,60,79H,8,10,16-32,34-36,38-39,66-68H2,1-5H3,(H,71,80)/b55-33-
• InChIKey: IUKZWCJOKIYLSC-FGNRCWFDSA-N
• XLogP: 8.79
• TPSA: 212.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.61
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide (CID 168903696) is N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(C(C)C)C2CC(N3CCC(CN4CCC(CN5CCC6(CC5)CC(N5CCC(C(C)n7cc(C(/C=C(\N)c8ccccc8O)=C(N)N)cn7)CC5)C6)CC4)CC3)=NO2)cc1.

What is the InChIKey of N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is IUKZWCJOKIYLSC-FGNRCWFDSA-N. The full InChI is InChI=1S/C65H93N13O4S/c1-42(2)60(64(81)77-24-8-10-56(77)63(80)71-43(3)48-12-14-50(15-13-48)61-44(4)69-41-83-61)58-34-59(72-82-58)76-27-18-47(19-28-76)38-73-25-16-46(17-26-73)39-74-31-22-65(23-32-74)35-52(36-65)75-29-20-49(21-30-75)45(5)78-40-51(37-70-78)54(62(67)68)33-55(66)53-9-6-7-11-57(53)79/h6-7,9,11-15,33,37,40-43,45-47,49,52,56,58,60,79H,8,10,16-32,34-36,38-39,66-68H2,1-5H3,(H,71,80)/b55-33-.

What are the key properties of N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?

N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1152.61 g/mol, XLogP of 8.79, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-[3-[4-[[4-[[2-[4-[1-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5-dihydro-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168903696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).