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

C22H25N3O5S — CID 92702804

IUPACN-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1cc([C@@H]2SC(NC(C)=O)=NN2C(C)=O)ccc1OCCOc1cccc(C)c1
InChIInChI=1S/C22H25N3O5S/c1-14-6-5-7-18(12-14)29-10-11-30-19-9-8-17(13-20(19)28-4)21-25(16(3)27)24-22(31-21)23-15(2)26/h5-9,12-13,21H,10-11H2,1-4H3,(H,23,24,26)/t21-/m0/s1
InChIKeyNXJTYOILPQUJRV-NRFANRHFSA-N
MW443.53 g/mol
LogP3.46
Rot. Bonds7

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

N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 92702804) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID92702804
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1cc([C@@H]2SC(NC(C)=O)=NN2C(C)=O)ccc1OCCOc1cccc(C)c1
InChIInChI=1S/C22H25N3O5S/c1-14-6-5-7-18(12-14)29-10-11-30-19-9-8-17(13-20(19)28-4)21-25(16(3)27)24-22(31-21)23-15(2)26/h5-9,12-13,21H,10-11H2,1-4H3,(H,23,24,26)/t21-/m0/s1
InChIKeyNXJTYOILPQUJRV-NRFANRHFSA-N
XLogP3.46
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.46
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-[(2R)-3-acetyl-2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702802
N-[(2R)-3-acetyl-2-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703044
N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613401
N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702985
N-[3-acetyl-2-[3-bromo-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613389
N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702843
N-[(2R)-3-acetyl-2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702862
N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703046
N-[(2R)-3-acetyl-2-[2-[2-(4-chlorophenoxy)ethoxy]-5-methylphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703132
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-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702813
1-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]ethanone
CID 78767186

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 92702804) is N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is COc1cc([C@@H]2SC(NC(C)=O)=NN2C(C)=O)ccc1OCCOc1cccc(C)c1.
What is the InChIKey of N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is NXJTYOILPQUJRV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-6-5-7-18(12-14)29-10-11-30-19-9-8-17(13-20(19)28-4)21-25(16(3)27)24-22(31-21)23-15(2)26/h5-9,12-13,21H,10-11H2,1-4H3,(H,23,24,26)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 443.53 g/mol, XLogP of 3.46, 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-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 92702804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).