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

C20H20ClN3O4S — CID 92702985

IUPACN-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2ccc(OCCOc3ccccc3)c(Cl)c2)S1
InChIInChI=1S/C20H20ClN3O4S/c1-13(25)22-20-23-24(14(2)26)19(29-20)15-8-9-18(17(21)12-15)28-11-10-27-16-6-4-3-5-7-16/h3-9,12,19H,10-11H2,1-2H3,(H,22,23,25)/t19-/m0/s1
InChIKeyKVDAWOAYODJSIJ-IBGZPJMESA-N
MW433.92 g/mol
LogP3.80
Rot. Bonds6

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

N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 92702985) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID92702985
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC NameN-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2ccc(OCCOc3ccccc3)c(Cl)c2)S1
InChIInChI=1S/C20H20ClN3O4S/c1-13(25)22-20-23-24(14(2)26)19(29-20)15-8-9-18(17(21)12-15)28-11-10-27-16-6-4-3-5-7-16/h3-9,12,19H,10-11H2,1-2H3,(H,22,23,25)/t19-/m0/s1
InChIKeyKVDAWOAYODJSIJ-IBGZPJMESA-N
XLogP3.80
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.80
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-[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-5-methoxy-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702792
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-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702802
N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702804
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-[(2R)-3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702852
N-[3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613317
N-[(2R)-3-acetyl-2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702862
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 92702985) is N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)[C@H](c2ccc(OCCOc3ccccc3)c(Cl)c2)S1.
What is the InChIKey of N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is KVDAWOAYODJSIJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-13(25)22-20-23-24(14(2)26)19(29-20)15-8-9-18(17(21)12-15)28-11-10-27-16-6-4-3-5-7-16/h3-9,12,19H,10-11H2,1-2H3,(H,22,23,25)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 433.92 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 92702985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).