3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide

C22H22ClN5O4S — CID 67486249

IUPAC3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide
SMILESCCCOc1cc(Oc2ncc(C(=O)N3CCC3)cc2Cl)cc(C(=O)Nc2nc(C)ns2)c1
InChIInChI=1S/C22H22ClN5O4S/c1-3-7-31-16-8-14(19(29)26-22-25-13(2)27-33-22)9-17(11-16)32-20-18(23)10-15(12-24-20)21(30)28-5-4-6-28/h8-12H,3-7H2,1-2H3,(H,25,26,27,29)
InChIKeyFKFVHCJSFHLJGC-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.57
Rot. Bonds8

About 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide

3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide (PubChem CID 67486249) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide.

Molecular Properties

Compound Name3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide
PubChem CID67486249
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Name3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide
SMILESCCCOc1cc(Oc2ncc(C(=O)N3CCC3)cc2Cl)cc(C(=O)Nc2nc(C)ns2)c1
InChIInChI=1S/C22H22ClN5O4S/c1-3-7-31-16-8-14(19(29)26-22-25-13(2)27-33-22)9-17(11-16)32-20-18(23)10-15(12-24-20)21(30)28-5-4-6-28/h8-12H,3-7H2,1-2H3,(H,25,26,27,29)
InChIKeyFKFVHCJSFHLJGC-UHFFFAOYSA-N
XLogP4.57
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide?
The IUPAC name of 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide (CID 67486249) is 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide.
What is the SMILES notation for 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide?
The canonical SMILES for 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide is CCCOc1cc(Oc2ncc(C(=O)N3CCC3)cc2Cl)cc(C(=O)Nc2nc(C)ns2)c1.
What is the InChIKey of 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide?
The InChIKey is FKFVHCJSFHLJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-3-7-31-16-8-14(19(29)26-22-25-13(2)27-33-22)9-17(11-16)32-20-18(23)10-15(12-24-20)21(30)28-5-4-6-28/h8-12H,3-7H2,1-2H3,(H,25,26,27,29).
What are the key properties of 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide?
3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide has a molecular weight of 487.97 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide is sourced from PubChem (CID 67486249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).