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

C22H24ClN3O4S — CID 23613401

IUPACN-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc(OCCOc3cc(C)cc(C)c3)c(Cl)c2)S1
InChIInChI=1S/C22H24ClN3O4S/c1-13-9-14(2)11-18(10-13)29-7-8-30-20-6-5-17(12-19(20)23)21-26(16(4)28)25-22(31-21)24-15(3)27/h5-6,9-12,21H,7-8H2,1-4H3,(H,24,25,27)
InChIKeyYKDCRACMAPXIDH-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.42
Rot. Bonds6

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

N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 23613401) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID23613401
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC NameN-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc(OCCOc3cc(C)cc(C)c3)c(Cl)c2)S1
InChIInChI=1S/C22H24ClN3O4S/c1-13-9-14(2)11-18(10-13)29-7-8-30-20-6-5-17(12-19(20)23)21-26(16(4)28)25-22(31-21)24-15(3)27/h5-6,9-12,21H,7-8H2,1-4H3,(H,24,25,27)
InChIKeyYKDCRACMAPXIDH-UHFFFAOYSA-N
XLogP4.42
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 23613401) is N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(c2ccc(OCCOc3cc(C)cc(C)c3)c(Cl)c2)S1.
What is the InChIKey of N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is YKDCRACMAPXIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-13-9-14(2)11-18(10-13)29-7-8-30-20-6-5-17(12-19(20)23)21-26(16(4)28)25-22(31-21)24-15(3)27/h5-6,9-12,21H,7-8H2,1-4H3,(H,24,25,27).
What are the key properties of N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 461.97 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 23613401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).