N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide

C18H15F6N3O2S2 — CID 3719187

IUPACN-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide
SMILESCc1noc(C)c1CSc1nc2ccc(NC(=O)CC(C(F)(F)F)C(F)(F)F)cc2s1
InChIInChI=1S/C18H15F6N3O2S2/c1-8-11(9(2)29-27-8)7-30-16-26-12-4-3-10(5-13(12)31-16)25-15(28)6-14(17(19,20)21)18(22,23)24/h3-5,14H,6-7H2,1-2H3,(H,25,28)
InChIKeyQPHUEOYAMFTHIP-UHFFFAOYSA-N
MW483.46 g/mol
LogP6.26
Rot. Bonds6

About N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide

N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide (PubChem CID 3719187) has the molecular formula C18H15F6N3O2S2 and a molecular weight of 483.46 g/mol. Its IUPAC name is N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide.

Molecular Properties

Compound NameN-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide
PubChem CID3719187
Molecular FormulaC18H15F6N3O2S2
Molecular Weight483.46 g/mol
Exact Mass483.05
IUPAC NameN-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide
SMILESCc1noc(C)c1CSc1nc2ccc(NC(=O)CC(C(F)(F)F)C(F)(F)F)cc2s1
InChIInChI=1S/C18H15F6N3O2S2/c1-8-11(9(2)29-27-8)7-30-16-26-12-4-3-10(5-13(12)31-16)25-15(28)6-14(17(19,20)21)18(22,23)24/h3-5,14H,6-7H2,1-2H3,(H,25,28)
InChIKeyQPHUEOYAMFTHIP-UHFFFAOYSA-N
XLogP6.26
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3802426
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide
CID 3387521
N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 3716912
2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide
CID 3720935
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide
CID 3854779
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 5167713
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 30177856
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 31527103
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3689879
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide?
The IUPAC name of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide (CID 3719187) is N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide.
What is the SMILES notation for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide?
The canonical SMILES for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide is Cc1noc(C)c1CSc1nc2ccc(NC(=O)CC(C(F)(F)F)C(F)(F)F)cc2s1.
What is the InChIKey of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide?
The InChIKey is QPHUEOYAMFTHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O2S2/c1-8-11(9(2)29-27-8)7-30-16-26-12-4-3-10(5-13(12)31-16)25-15(28)6-14(17(19,20)21)18(22,23)24/h3-5,14H,6-7H2,1-2H3,(H,25,28).
What are the key properties of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide?
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide has a molecular weight of 483.46 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide is sourced from PubChem (CID 3719187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).