N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

C21H23N3O5S — CID 92703046

IUPACN-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1ccccc1OCCOc1ccccc1[C@@H]1SC(NC(C)=O)=NN1C(C)=O
InChIInChI=1S/C21H23N3O5S/c1-14(25)22-21-23-24(15(2)26)20(30-21)16-8-4-5-9-17(16)28-12-13-29-19-11-7-6-10-18(19)27-3/h4-11,20H,12-13H2,1-3H3,(H,22,23,25)/t20-/m0/s1
InChIKeyZEWUKTCCTHFHAR-FQEVSTJZSA-N
MW429.50 g/mol
LogP3.15
Rot. Bonds7

About N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 92703046) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID92703046
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1ccccc1OCCOc1ccccc1[C@@H]1SC(NC(C)=O)=NN1C(C)=O
InChIInChI=1S/C21H23N3O5S/c1-14(25)22-21-23-24(15(2)26)20(30-21)16-8-4-5-9-17(16)28-12-13-29-19-11-7-6-10-18(19)27-3/h4-11,20H,12-13H2,1-3H3,(H,22,23,25)/t20-/m0/s1
InChIKeyZEWUKTCCTHFHAR-FQEVSTJZSA-N
XLogP3.15
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703057
N-[(2S)-3-acetyl-2-[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702792
N-[(2S)-3-acetyl-2-phenyl-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 684427
N-[(2S)-3-acetyl-2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702813
N-[(2R)-3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702852
N-[2-[3-[(E)-4-[3-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]but-2-enoxy]phenyl]-3-acetyl-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 139226079
N-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 51373050
2-(2-methoxyphenoxy)ethyl carbamate
CID 54433856
[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate
CID 92703245
[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate
CID 92703241
[4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate
CID 92702952

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 92703046) is N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is COc1ccccc1OCCOc1ccccc1[C@@H]1SC(NC(C)=O)=NN1C(C)=O.
What is the InChIKey of N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is ZEWUKTCCTHFHAR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-14(25)22-21-23-24(15(2)26)20(30-21)16-8-4-5-9-17(16)28-12-13-29-19-11-7-6-10-18(19)27-3/h4-11,20H,12-13H2,1-3H3,(H,22,23,25)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 429.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 92703046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).