N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

C23H27N3O4S — CID 23613459

IUPACN-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccccc2OCCCOc2cc(C)ccc2C)S1
InChIInChI=1S/C23H27N3O4S/c1-15-10-11-16(2)21(14-15)30-13-7-12-29-20-9-6-5-8-19(20)22-26(18(4)28)25-23(31-22)24-17(3)27/h5-6,8-11,14,22H,7,12-13H2,1-4H3,(H,24,25,27)
InChIKeyUISORERRIKXEIS-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.15
Rot. Bonds7

About N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 23613459) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID23613459
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccccc2OCCCOc2cc(C)ccc2C)S1
InChIInChI=1S/C23H27N3O4S/c1-15-10-11-16(2)21(14-15)30-13-7-12-29-20-9-6-5-8-19(20)22-26(18(4)28)25-23(31-22)24-17(3)27/h5-6,8-11,14,22H,7,12-13H2,1-4H3,(H,24,25,27)
InChIKeyUISORERRIKXEIS-UHFFFAOYSA-N
XLogP4.15
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[2-(4-chlorophenoxy)ethoxy]-5-methylphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703132
N-[(2R)-3-acetyl-2-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703044
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-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702985
N-[(2R)-3-acetyl-2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702802
N-[3-acetyl-2-[3-bromo-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613389
N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702804
N-[(2S)-3-acetyl-2-phenyl-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 684427
N-[3-acetyl-2-(4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 2881891
[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate
CID 92703006
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 23613459) is N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(c2ccccc2OCCCOc2cc(C)ccc2C)S1.
What is the InChIKey of N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is UISORERRIKXEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-15-10-11-16(2)21(14-15)30-13-7-12-29-20-9-6-5-8-19(20)22-26(18(4)28)25-23(31-22)24-17(3)27/h5-6,8-11,14,22H,7,12-13H2,1-4H3,(H,24,25,27).
What are the key properties of N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 441.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-[2-[3-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 23613459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).