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

C17H13Cl2N3O2S — CID 100566516

IUPAC(2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@H](Oc1ccccc1Cl)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H13Cl2N3O2S/c1-10(24-14-5-3-2-4-13(14)19)15(23)20-17-22-21-16(25-17)11-6-8-12(18)9-7-11/h2-10H,1H3,(H,20,22,23)/t10-/m0/s1
InChIKeySCYLXAAINDNARN-JTQLQIEISA-N
MW394.28 g/mol
LogP4.92
Rot. Bonds5

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

(2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100566516) has the molecular formula C17H13Cl2N3O2S and a molecular weight of 394.28 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100566516
Molecular FormulaC17H13Cl2N3O2S
Molecular Weight394.28 g/mol
Exact Mass393.01
IUPAC Name(2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@H](Oc1ccccc1Cl)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H13Cl2N3O2S/c1-10(24-14-5-3-2-4-13(14)19)15(23)20-17-22-21-16(25-17)11-6-8-12(18)9-7-11/h2-10H,1H3,(H,20,22,23)/t10-/m0/s1
InChIKeySCYLXAAINDNARN-JTQLQIEISA-N
XLogP4.92
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chlorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202145
2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864522
(2S)-2-(2-methylphenoxy)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100766238
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)propanamide
CID 133261870
(2S)-2-(2,3-dimethylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 38928174
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenoxy)butanamide
CID 100622325
(2S)-2-(2-ethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100761285
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenoxy)butanamide
CID 100622346
(2R)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 99644111
(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 98845876
(2S)-2-(4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92546674
2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 43077866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 100566516) is (2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide is C[C@H](Oc1ccccc1Cl)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of (2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is SCYLXAAINDNARN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13Cl2N3O2S/c1-10(24-14-5-3-2-4-13(14)19)15(23)20-17-22-21-16(25-17)11-6-8-12(18)9-7-11/h2-10H,1H3,(H,20,22,23)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
(2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 394.28 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100566516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).