3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide

C13H14ClN3O3S — CID 108802955

IUPAC3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOCc1nnc(NC(=O)CCOc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H14ClN3O3S/c1-19-8-12-16-17-13(21-12)15-11(18)6-7-20-10-4-2-9(14)3-5-10/h2-5H,6-8H2,1H3,(H,15,17,18)
InChIKeyZHTVNWOBUXCGMU-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.75
Rot. Bonds7

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

3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 108802955) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID108802955
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOCc1nnc(NC(=O)CCOc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H14ClN3O3S/c1-19-8-12-16-17-13(21-12)15-11(18)6-7-20-10-4-2-9(14)3-5-10/h2-5H,6-8H2,1H3,(H,15,17,18)
InChIKeyZHTVNWOBUXCGMU-UHFFFAOYSA-N
XLogP2.75
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 733423
3-(4-ethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 19226109
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3968281
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1382193
4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 35540738
methyl 2-[3-(4-chlorophenoxy)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108802948
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide
CID 4068894
3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 890740
3-(4-methylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 35865418
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3910119
2-[(2,4-dichlorophenyl)methyl-methylamino]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 91842512

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 108802955) is 3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide is COCc1nnc(NC(=O)CCOc2ccc(Cl)cc2)s1.
What is the InChIKey of 3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is ZHTVNWOBUXCGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-19-8-12-16-17-13(21-12)15-11(18)6-7-20-10-4-2-9(14)3-5-10/h2-5H,6-8H2,1H3,(H,15,17,18).
What are the key properties of 3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 327.79 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 108802955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).