N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C13H14ClN3O2S — CID 1382193

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H14ClN3O2S/c1-8(2)12(18)15-13-17-16-11(20-13)7-19-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,17,18)
InChIKeyYUSLUMVTMULBML-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.37
Rot. Bonds5

About N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 1382193) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID1382193
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H14ClN3O2S/c1-8(2)12(18)15-13-17-16-11(20-13)7-19-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,17,18)
InChIKeyYUSLUMVTMULBML-UHFFFAOYSA-N
XLogP3.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide
CID 4068894
1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335509
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3910119
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 734582
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3968281
3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 108802955
N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 879284
2-(benzenesulfonyl)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3605298
(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41066165
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2947969
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 3430274

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 1382193) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is YUSLUMVTMULBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-8(2)12(18)15-13-17-16-11(20-13)7-19-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,17,18).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 311.79 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 1382193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).