(2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide

C21H19Cl2N5O3S — CID 41316301

IUPAC(2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide
SMILESCCc1nnc2sc(-c3ccc(OC)c(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12
InChIInChI=1S/C21H19Cl2N5O3S/c1-4-18-25-26-21-28(18)27-20(32-21)12-5-7-17(30-3)15(9-12)24-19(29)11(2)31-16-8-6-13(22)10-14(16)23/h5-11H,4H2,1-3H3,(H,24,29)/t11-/m1/s1
InChIKeyOEVXGMKIZQSJRA-LLVKDONJSA-N
MW492.39 g/mol
LogP5.14
Rot. Bonds7

About (2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide

(2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide (PubChem CID 41316301) has the molecular formula C21H19Cl2N5O3S and a molecular weight of 492.39 g/mol. Its IUPAC name is (2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide
PubChem CID41316301
Molecular FormulaC21H19Cl2N5O3S
Molecular Weight492.39 g/mol
Exact Mass491.06
IUPAC Name(2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide
SMILESCCc1nnc2sc(-c3ccc(OC)c(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12
InChIInChI=1S/C21H19Cl2N5O3S/c1-4-18-25-26-21-28(18)27-20(32-21)12-5-7-17(30-3)15(9-12)24-19(29)11(2)31-16-8-6-13(22)10-14(16)23/h5-11H,4H2,1-3H3,(H,24,29)/t11-/m1/s1
InChIKeyOEVXGMKIZQSJRA-LLVKDONJSA-N
XLogP5.14
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2-methylpropanamide
CID 17176877
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide
CID 17176872
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide
CID 17176879
(2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide
CID 27089115
2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
CID 17176822
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 5034588
2-(2,4-dimethylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]acetamide
CID 17176961
(2R)-2-(2,4-dichlorophenoxy)-N-(2-methoxy-5-methylphenyl)propanamide
CID 2083484
(2R)-2-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)propanamide
CID 785428
2-(2,4-dichlorophenoxy)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 3593320
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide
CID 17176883
6-(3,4-dichlorophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840527

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide?
The IUPAC name of (2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide (CID 41316301) is (2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide.
What is the SMILES notation for (2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide?
The canonical SMILES for (2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide is CCc1nnc2sc(-c3ccc(OC)c(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12.
What is the InChIKey of (2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide?
The InChIKey is OEVXGMKIZQSJRA-LLVKDONJSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3S/c1-4-18-25-26-21-28(18)27-20(32-21)12-5-7-17(30-3)15(9-12)24-19(29)11(2)31-16-8-6-13(22)10-14(16)23/h5-11H,4H2,1-3H3,(H,24,29)/t11-/m1/s1.
What are the key properties of (2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide?
(2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide has a molecular weight of 492.39 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide is sourced from PubChem (CID 41316301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).