N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C56H49FN12O3S6 — CID 123585867

IUPACN-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(-c3cc(-c4nnc(SCC(=O)Nc5ccccc5)n4C4CC4)cs3)cc2)nnc1-c1csc(-c2ccc(NC(=O)C(F)Sc3nnc(-c4ccsc4)n3C(C)c3ccccc3)cc2)c1
InChIInChI=1S/C56H49FN12O3S6/c1-3-25-67-50(39-27-45(74-30-39)37-16-20-43(21-17-37)60-53(72)49(57)78-56-66-62-51(38-24-26-73-29-38)68(56)34(2)35-10-6-4-7-11-35)61-64-54(67)76-32-47(70)59-42-18-14-36(15-19-42)46-28-40(31-75-46)52-63-65-55(69(52)44-22-23-44)77-33-48(71)58-41-12-8-5-9-13-41/h4-21,24,26-31,34,44,49H,3,22-23,25,32-33H2,1-2H3,(H,58,71)(H,59,70)(H,60,72)
InChIKeyXRJGMPIJTBCNCY-UHFFFAOYSA-N
MW1149.49 g/mol
LogP13.82
Rot. Bonds22

About N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 123585867) has the molecular formula C56H49FN12O3S6 and a molecular weight of 1149.49 g/mol. Its IUPAC name is N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID123585867
Molecular FormulaC56H49FN12O3S6
Molecular Weight1149.49 g/mol
Exact Mass1148.24
IUPAC NameN-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(-c3cc(-c4nnc(SCC(=O)Nc5ccccc5)n4C4CC4)cs3)cc2)nnc1-c1csc(-c2ccc(NC(=O)C(F)Sc3nnc(-c4ccsc4)n3C(C)c3ccccc3)cc2)c1
InChIInChI=1S/C56H49FN12O3S6/c1-3-25-67-50(39-27-45(74-30-39)37-16-20-43(21-17-37)60-53(72)49(57)78-56-66-62-51(38-24-26-73-29-38)68(56)34(2)35-10-6-4-7-11-35)61-64-54(67)76-32-47(70)59-42-18-14-36(15-19-42)46-28-40(31-75-46)52-63-65-55(69(52)44-22-23-44)77-33-48(71)58-41-12-8-5-9-13-41/h4-21,24,26-31,34,44,49H,3,22-23,25,32-33H2,1-2H3,(H,58,71)(H,59,70)(H,60,72)
InChIKeyXRJGMPIJTBCNCY-UHFFFAOYSA-N
XLogP13.82
TPSA179.43 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.49
LogP ≤ 513.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 123585867) is N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2ccc(-c3cc(-c4nnc(SCC(=O)Nc5ccccc5)n4C4CC4)cs3)cc2)nnc1-c1csc(-c2ccc(NC(=O)C(F)Sc3nnc(-c4ccsc4)n3C(C)c3ccccc3)cc2)c1.
What is the InChIKey of N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XRJGMPIJTBCNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49FN12O3S6/c1-3-25-67-50(39-27-45(74-30-39)37-16-20-43(21-17-37)60-53(72)49(57)78-56-66-62-51(38-24-26-73-29-38)68(56)34(2)35-10-6-4-7-11-35)61-64-54(67)76-32-47(70)59-42-18-14-36(15-19-42)46-28-40(31-75-46)52-63-65-55(69(52)44-22-23-44)77-33-48(71)58-41-12-8-5-9-13-41/h4-21,24,26-31,34,44,49H,3,22-23,25,32-33H2,1-2H3,(H,58,71)(H,59,70)(H,60,72).
What are the key properties of N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 1149.49 g/mol, XLogP of 13.82, 22 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-[2-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]thiophen-2-yl]anilino]-2-oxoethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-fluoro-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 123585867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).