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

C22H25N3O4S — CID 23613451

IUPACN-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccccc2OCCCOc2ccc(C)cc2)S1
InChIInChI=1S/C22H25N3O4S/c1-15-9-11-18(12-10-15)28-13-6-14-29-20-8-5-4-7-19(20)21-25(17(3)27)24-22(30-21)23-16(2)26/h4-5,7-12,21H,6,13-14H2,1-3H3,(H,23,24,26)
InChIKeySGBBDGJPMDWQDU-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.84
Rot. Bonds7

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

N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 23613451) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID23613451
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccccc2OCCCOc2ccc(C)cc2)S1
InChIInChI=1S/C22H25N3O4S/c1-15-9-11-18(12-10-15)28-13-6-14-29-20-8-5-4-7-19(20)21-25(17(3)27)24-22(30-21)23-16(2)26/h4-5,7-12,21H,6,13-14H2,1-3H3,(H,23,24,26)
InChIKeySGBBDGJPMDWQDU-UHFFFAOYSA-N
XLogP3.84
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.84
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-(2,5-dimethylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613459
N-[(2R)-3-acetyl-2-[2-[2-(4-chlorophenoxy)ethoxy]-5-methylphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703132
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-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703044
N-[(2R)-3-acetyl-2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702802
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-(2,6-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702862
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-[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-[(2S)-3-acetyl-2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702813
N-[(2S)-3-acetyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702885

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 23613451) is N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(c2ccccc2OCCCOc2ccc(C)cc2)S1.
What is the InChIKey of N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is SGBBDGJPMDWQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-15-9-11-18(12-10-15)28-13-6-14-29-20-8-5-4-7-19(20)21-25(17(3)27)24-22(30-21)23-16(2)26/h4-5,7-12,21H,6,13-14H2,1-3H3,(H,23,24,26).
What are the key properties of N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 3.84, 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-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 23613451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).