N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C₆₇H₅₉F₂N₁₃O₃S₆ — CID 146616425

About N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 146616425) has the molecular formula C₆₇H₅₉F₂N₁₃O₃S₆ and a molecular weight of 1324.69 g/mol. Its IUPAC name is N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 146616425
• Molecular Formula: C₆₇H₅₉F₂N₁₃O₃S₆
• Molecular Weight: 1324.69 g/mol
• Exact Mass: 1323.32
• IUPAC Name: N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CC(Sc1nnc(-c2ccc(-c3ccc(NC(=O)CSc4nnc(C5CC=CS5)n4C(F)(F)c4ccccc4)cc3)s2)n1C(C)c1ccccc1)C(=O)Nc1cccc(-c2ccc(-c3nnc(SCC(=O)Nc4ccccc4)n3Cc3ccc(N(C)C)cc3)s2)c1
• InChI: InChI=1S/C67H59F2N13O3S6/c1-42(45-16-8-5-9-17-45)81-61(57-36-33-53(90-57)46-27-29-50(30-28-46)71-59(84)41-88-66-78-75-62(55-24-15-37-86-55)82(66)67(68,69)48-19-10-6-11-20-48)74-77-65(81)89-43(2)63(85)72-51-23-14-18-47(38-51)54-34-35-56(91-54)60-73-76-64(87-40-58(83)70-49-21-12-7-13-22-49)80(60)39-44-25-31-52(32-26-44)79(3)4/h5-23,25-38,42-43,55H,24,39-41H2,1-4H3,(H,70,83)(H,71,84)(H,72,85)
• InChIKey: OTLIHQLCOAQDNU-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 182.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.69
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 146616425) is N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccc(-c3ccc(NC(=O)CSc4nnc(C5CC=CS5)n4C(F)(F)c4ccccc4)cc3)s2)n1C(C)c1ccccc1)C(=O)Nc1cccc(-c2ccc(-c3nnc(SCC(=O)Nc4ccccc4)n3Cc3ccc(N(C)C)cc3)s2)c1.

What is the InChIKey of N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is OTLIHQLCOAQDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H59F2N13O3S6/c1-42(45-16-8-5-9-17-45)81-61(57-36-33-53(90-57)46-27-29-50(30-28-46)71-59(84)41-88-66-78-75-62(55-24-15-37-86-55)82(66)67(68,69)48-19-10-6-11-20-48)74-77-65(81)89-43(2)63(85)72-51-23-14-18-47(38-51)54-34-35-56(91-54)60-73-76-64(87-40-58(83)70-49-21-12-7-13-22-49)80(60)39-44-25-31-52(32-26-44)79(3)4/h5-23,25-38,42-43,55H,24,39-41H2,1-4H3,(H,70,83)(H,71,84)(H,72,85).

What are the key properties of N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 1324.69 g/mol, XLogP of 15.85, 24 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-(2,3-dihydrothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 146616425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146616425 — identifiers, structure, computed properties (public domain)

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