N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

C58H58N12O12S4 — CID 139236040

IUPACN-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccccc2OCc2cc(COc3ccccc3C3SC(NC(C)=O)=NN3C(C)=O)c(COc3ccccc3C3SC(NC(C)=O)=NN3C(C)=O)cc2COc2ccccc2C2SC(NC(C)=O)=NN2C(C)=O)S1
InChIInChI=1S/C58H58N12O12S4/c1-31(71)59-55-63-67(35(5)75)51(83-55)43-17-9-13-21-47(43)79-27-39-25-41(29-81-49-23-15-11-19-45(49)53-69(37(7)77)65-57(85-53)61-33(3)73)42(30-82-50-24-16-12-20-46(50)54-70(38(8)78)66-58(86-54)62-34(4)74)26-40(39)28-80-48-22-14-10-18-44(48)52-68(36(6)76)64-56(84-52)60-32(2)72/h9-26,51-54H,27-30H2,1-8H3,(H,59,63,71)(H,60,64,72)(H,61,65,73)(H,62,66,74)
InChIKeyTXNARJBOHXRQPL-UHFFFAOYSA-N
MW1243.44 g/mol
LogP8.01
Rot. Bonds16

About N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 139236040) has the molecular formula C58H58N12O12S4 and a molecular weight of 1243.44 g/mol. Its IUPAC name is N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID139236040
Molecular FormulaC58H58N12O12S4
Molecular Weight1243.44 g/mol
Exact Mass1242.32
IUPAC NameN-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccccc2OCc2cc(COc3ccccc3C3SC(NC(C)=O)=NN3C(C)=O)c(COc3ccccc3C3SC(NC(C)=O)=NN3C(C)=O)cc2COc2ccccc2C2SC(NC(C)=O)=NN2C(C)=O)S1
InChIInChI=1S/C58H58N12O12S4/c1-31(71)59-55-63-67(35(5)75)51(83-55)43-17-9-13-21-47(43)79-27-39-25-41(29-81-49-23-15-11-19-45(49)53-69(37(7)77)65-57(85-53)61-33(3)73)42(30-82-50-24-16-12-20-46(50)54-70(38(8)78)66-58(86-54)62-34(4)74)26-40(39)28-80-48-22-14-10-18-44(48)52-68(36(6)76)64-56(84-52)60-32(2)72/h9-26,51-54H,27-30H2,1-8H3,(H,59,63,71)(H,60,64,72)(H,61,65,73)(H,62,66,74)
InChIKeyTXNARJBOHXRQPL-UHFFFAOYSA-N
XLogP8.01
TPSA284.00 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.44
LogP ≤ 58.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703046
N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613459
N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613451
N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702843
N-[3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613317
N-[(2S)-3-acetyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702885
N-[(2R)-3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702852
N-[(2S)-3-acetyl-2-[5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703079
N-[3-acetyl-2-(4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 2881891
N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703057
N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613314
N-[(2R)-3-acetyl-2-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703044

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 139236040) is N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(c2ccccc2OCc2cc(COc3ccccc3C3SC(NC(C)=O)=NN3C(C)=O)c(COc3ccccc3C3SC(NC(C)=O)=NN3C(C)=O)cc2COc2ccccc2C2SC(NC(C)=O)=NN2C(C)=O)S1.
What is the InChIKey of N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is TXNARJBOHXRQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58N12O12S4/c1-31(71)59-55-63-67(35(5)75)51(83-55)43-17-9-13-21-47(43)79-27-39-25-41(29-81-49-23-15-11-19-45(49)53-69(37(7)77)65-57(85-53)61-33(3)73)42(30-82-50-24-16-12-20-46(50)54-70(38(8)78)66-58(86-54)62-34(4)74)26-40(39)28-80-48-22-14-10-18-44(48)52-68(36(6)76)64-56(84-52)60-32(2)72/h9-26,51-54H,27-30H2,1-8H3,(H,59,63,71)(H,60,64,72)(H,61,65,73)(H,62,66,74).
What are the key properties of N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 1243.44 g/mol, XLogP of 8.01, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 139236040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).