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

C67H59F2N13O3S6 — CID 146616742

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

N-[3-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-(1-cyclohexa-2,4-dien-1-ylethyl)-5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 146616742) has the molecular formula C67H59F2N13O3S6 and a molecular weight of 1324.69 g/mol. Its IUPAC name is N-[3-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-(1-cyclohexa-2,4-dien-1-ylethyl)-5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-(1-cyclohexa-2,4-dien-1-ylethyl)-5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 146616742
• Molecular Formula: C67H59F2N13O3S6
• Molecular Weight: 1324.69 g/mol
• Exact Mass: 1323.32
• IUPAC Name: N-[3-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-(1-cyclohexa-2,4-dien-1-ylethyl)-5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CC(Sc1nnc(-c2csc(-c3ccc(NC(=O)CSc4nnc(-c5ccsc5)n4C(F)(F)c4ccccc4)cc3)c2)n1C(C)C1C=CC=CC1)C(=O)Nc1cccc(-c2cc(-c3nnc(SCC(=O)Nc4ccccc4)n3Cc3ccc(N(C)C)cc3)cs2)c1
• InChI: InChI=1S/C67H59F2N13O3S6/c1-42(45-15-8-5-9-16-45)81-61(50-35-56(87-39-50)46-25-27-53(28-26-46)71-59(84)41-90-66-78-75-62(48-31-32-86-37-48)82(66)67(68,69)51-18-10-6-11-19-51)74-77-65(81)91-43(2)63(85)72-54-22-14-17-47(33-54)57-34-49(38-88-57)60-73-76-64(89-40-58(83)70-52-20-12-7-13-21-52)80(60)36-44-23-29-55(30-24-44)79(3)4/h5-15,17-35,37-39,42-43,45H,16,36,40-41H2,1-4H3,(H,70,83)(H,71,84)(H,72,85)
• InChIKey: KCTQOSVAGHMGRG-UHFFFAOYSA-N
• XLogP: 15.97
• 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	15.97
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-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-(1-cyclohexa-2,4-dien-1-ylethyl)-5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[3-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-(1-cyclohexa-2,4-dien-1-ylethyl)-5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 146616742) is N-[3-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-(1-cyclohexa-2,4-dien-1-ylethyl)-5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-[3-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-(1-cyclohexa-2,4-dien-1-ylethyl)-5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2csc(-c3ccc(NC(=O)CSc4nnc(-c5ccsc5)n4C(F)(F)c4ccccc4)cc3)c2)n1C(C)C1C=CC=CC1)C(=O)Nc1cccc(-c2cc(-c3nnc(SCC(=O)Nc4ccccc4)n3Cc3ccc(N(C)C)cc3)cs2)c1.

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

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

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

N-[3-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-(1-cyclohexa-2,4-dien-1-ylethyl)-5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 1324.69 g/mol, XLogP of 15.97, 24 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-(1-cyclohexa-2,4-dien-1-ylethyl)-5-[5-[4-[[2-[[4-[difluoro(phenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 146616742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).