N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide

C20H20ClN3O2S — CID 1188917

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1C
InChIInChI=1S/C20H20ClN3O2S/c1-12-4-5-13(2)19(14(12)3)26-11-17(25)22-20-24-23-18(27-20)10-15-6-8-16(21)9-7-15/h4-9H,10-11H2,1-3H3,(H,22,24,25)
InChIKeyCFIYWWIJNHVMCJ-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.73
Rot. Bonds6

About N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide

N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 1188917) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide
PubChem CID1188917
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1C
InChIInChI=1S/C20H20ClN3O2S/c1-12-4-5-13(2)19(14(12)3)26-11-17(25)22-20-24-23-18(27-20)10-15-6-8-16(21)9-7-15/h4-9H,10-11H2,1-3H3,(H,22,24,25)
InChIKeyCFIYWWIJNHVMCJ-UHFFFAOYSA-N
XLogP4.73
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenoxy)acetamide
CID 19173020
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylphenoxy)acetamide
CID 7943874
2-(3-chlorophenoxy)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1185936
2-(4-methoxyphenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1394635
2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 170911206
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 19218424
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 8696893
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 603022
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 1420599
2-(4-chloro-2-methylphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 9109772
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 46980739
2-(4-bromo-2,6-dimethylphenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19175891

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide (CID 1188917) is N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1C.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide?
The InChIKey is CFIYWWIJNHVMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-12-4-5-13(2)19(14(12)3)26-11-17(25)22-20-24-23-18(27-20)10-15-6-8-16(21)9-7-15/h4-9H,10-11H2,1-3H3,(H,22,24,25).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide?
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 401.92 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 1188917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).