N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide

C22H22Cl2N4O3S — CID 55453642

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccnc1SCc1c(C)noc1C
InChIInChI=1S/C22H22Cl2N4O3S/c1-4-28(11-19(29)26-20-17(23)8-5-9-18(20)24)22(30)15-7-6-10-25-21(15)32-12-16-13(2)27-31-14(16)3/h5-10H,4,11-12H2,1-3H3,(H,26,29)
InChIKeyLABDUSIFVDDNSC-UHFFFAOYSA-N
MW493.42 g/mol
LogP5.39
Rot. Bonds8

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide (PubChem CID 55453642) has the molecular formula C22H22Cl2N4O3S and a molecular weight of 493.42 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide
PubChem CID55453642
Molecular FormulaC22H22Cl2N4O3S
Molecular Weight493.42 g/mol
Exact Mass492.08
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccnc1SCc1c(C)noc1C
InChIInChI=1S/C22H22Cl2N4O3S/c1-4-28(11-19(29)26-20-17(23)8-5-9-18(20)24)22(30)15-7-6-10-25-21(15)32-12-16-13(2)27-31-14(16)3/h5-10H,4,11-12H2,1-3H3,(H,26,29)
InChIKeyLABDUSIFVDDNSC-UHFFFAOYSA-N
XLogP5.39
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dichlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 55374437
N-[4-(diethylcarbamoyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 30888639
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-piperidin-1-ylpyridine-3-carboxamide
CID 55760078
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 47039288
2-(2-chlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751566
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 25475060
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(N-ethylanilino)propyl]pyridine-3-carboxamide
CID 35425242
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 38021284
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide
CID 46546742
2-bromo-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylbenzamide
CID 34169565
ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
CID 18194394
N-[3-(cyclopropanecarbonylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 46546109

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide (CID 55453642) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide is CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccnc1SCc1c(C)noc1C.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide?
The InChIKey is LABDUSIFVDDNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3S/c1-4-28(11-19(29)26-20-17(23)8-5-9-18(20)24)22(30)15-7-6-10-25-21(15)32-12-16-13(2)27-31-14(16)3/h5-10H,4,11-12H2,1-3H3,(H,26,29).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide has a molecular weight of 493.42 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 55453642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).