N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide

C36H40F2N6O4S2 — CID 157232597

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide
SMILESCC(C)(Sc1ccc(C#N)cc1F)C(=O)Nc1cc(C(C)(C)C)on1.CC(C)(Sc1ccc(C#N)cc1F)C(=O)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/2C18H20FN3O2S/c2*1-17(2,3)14-9-15(22-24-14)21-16(23)18(4,5)25-13-7-6-11(10-20)8-12(13)19/h2*6-9H,1-5H3,(H,21,22,23)
InChIKeyAUGRBXBUUCIZSZ-UHFFFAOYSA-N
MW722.88 g/mol
LogP8.98
Rot. Bonds8

About N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide (PubChem CID 157232597) has the molecular formula C36H40F2N6O4S2 and a molecular weight of 722.88 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide
PubChem CID157232597
Molecular FormulaC36H40F2N6O4S2
Molecular Weight722.88 g/mol
Exact Mass722.25
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide
SMILESCC(C)(Sc1ccc(C#N)cc1F)C(=O)Nc1cc(C(C)(C)C)on1.CC(C)(Sc1ccc(C#N)cc1F)C(=O)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/2C18H20FN3O2S/c2*1-17(2,3)14-9-15(22-24-14)21-16(23)18(4,5)25-13-7-6-11(10-20)8-12(13)19/h2*6-9H,1-5H3,(H,21,22,23)
InChIKeyAUGRBXBUUCIZSZ-UHFFFAOYSA-N
XLogP8.98
TPSA157.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4-cyano-2-fluorophenyl)sulfanyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 59662615
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-thiophen-2-ylsulfanylpropanamide
CID 59662681
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-ethylsulfanyl-2-methylpropanamide
CID 59703925
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-prop-1-ynylphenyl)urea
CID 118669274
CID 58990227
CID 58990227
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-2-methylpropanamide
CID 59703933
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-fluorophenyl)urea
CID 17380662
2-(2,4-difluorophenyl)sulfanyl-2-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
CID 71128974
(5-tert-butyl-1,2-oxazol-3-yl)carbamic acid
CID 21098071
2-bromo-N-(4-cyano-2-fluorophenyl)-2-methylpropanamide
CID 114328975
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide
CID 59381141
N-(4-cyanophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108970171

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide (CID 157232597) is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide is CC(C)(Sc1ccc(C#N)cc1F)C(=O)Nc1cc(C(C)(C)C)on1.CC(C)(Sc1ccc(C#N)cc1F)C(=O)Nc1cc(C(C)(C)C)on1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide?
The InChIKey is AUGRBXBUUCIZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20FN3O2S/c2*1-17(2,3)14-9-15(22-24-14)21-16(23)18(4,5)25-13-7-6-11(10-20)8-12(13)19/h2*6-9H,1-5H3,(H,21,22,23).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide has a molecular weight of 722.88 g/mol, XLogP of 8.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanamide is sourced from PubChem (CID 157232597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).