N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide

C20H16F6N4O4S2 — CID 138723094

IUPACN-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCS(=O)(=O)c1cc(/C=N/N(CC(F)(F)F)C(C)=O)cnc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C20H16F6N4O4S2/c1-3-36(32,33)16-6-12(9-28-30(11(2)31)10-19(21,22)23)8-27-17(16)18-29-14-7-13(35-20(24,25)26)4-5-15(14)34-18/h4-9H,3,10H2,1-2H3/b28-9+
InChIKeySODWBNMEUNBOEO-HIUVJMHLSA-N
MW554.49 g/mol
LogP5.04
Rot. Bonds7

About N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide

N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 138723094) has the molecular formula C20H16F6N4O4S2 and a molecular weight of 554.49 g/mol. Its IUPAC name is N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID138723094
Molecular FormulaC20H16F6N4O4S2
Molecular Weight554.49 g/mol
Exact Mass554.05
IUPAC NameN-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCS(=O)(=O)c1cc(/C=N/N(CC(F)(F)F)C(C)=O)cnc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C20H16F6N4O4S2/c1-3-36(32,33)16-6-12(9-28-30(11(2)31)10-19(21,22)23)8-27-17(16)18-29-14-7-13(35-20(24,25)26)4-5-15(14)34-18/h4-9H,3,10H2,1-2H3/b28-9+
InChIKeySODWBNMEUNBOEO-HIUVJMHLSA-N
XLogP5.04
TPSA105.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide
CID 142370719
3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine
CID 142370720
2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 178157397
tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
CID 142396864
methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate
CID 146536052
[4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate
CID 178166356
5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
CID 142396865
2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 178157387
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660470
[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038811
CID 167506627
CID 167506627
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 52919908

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 138723094) is N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide is CCS(=O)(=O)c1cc(/C=N/N(CC(F)(F)F)C(C)=O)cnc1-c1nc2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is SODWBNMEUNBOEO-HIUVJMHLSA-N. The full InChI is InChI=1S/C20H16F6N4O4S2/c1-3-36(32,33)16-6-12(9-28-30(11(2)31)10-19(21,22)23)8-27-17(16)18-29-14-7-13(35-20(24,25)26)4-5-15(14)34-18/h4-9H,3,10H2,1-2H3/b28-9+.
What are the key properties of N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide?
N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 554.49 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 138723094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).