N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide

C18H13F5N2O2S — CID 86897505

IUPACN-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
SMILESCOc1c(F)cc(NC(=O)CCc2nc3cc(C(F)(F)F)ccc3s2)cc1F
InChIInChI=1S/C18H13F5N2O2S/c1-27-17-11(19)7-10(8-12(17)20)24-15(26)4-5-16-25-13-6-9(18(21,22)23)2-3-14(13)28-16/h2-3,6-8H,4-5H2,1H3,(H,24,26)
InChIKeyUTSIUCHZGCNFJE-UHFFFAOYSA-N
MW416.37 g/mol
LogP5.17
Rot. Bonds5

About N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide

N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 86897505) has the molecular formula C18H13F5N2O2S and a molecular weight of 416.37 g/mol. Its IUPAC name is N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
PubChem CID86897505
Molecular FormulaC18H13F5N2O2S
Molecular Weight416.37 g/mol
Exact Mass416.06
IUPAC NameN-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
SMILESCOc1c(F)cc(NC(=O)CCc2nc3cc(C(F)(F)F)ccc3s2)cc1F
InChIInChI=1S/C18H13F5N2O2S/c1-27-17-11(19)7-10(8-12(17)20)24-15(26)4-5-16-25-13-6-9(18(21,22)23)2-3-14(13)28-16/h2-3,6-8H,4-5H2,1H3,(H,24,26)
InChIKeyUTSIUCHZGCNFJE-UHFFFAOYSA-N
XLogP5.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-ethyl-1H-pyrazol-3-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
CID 86899011
2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide
CID 86897594
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
CID 86898439
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanamine;hydrochloride
CID 155821832
2-methyl-N-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]propan-2-amine
CID 60835878
N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 43152023
[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate
CID 174767325
N-[2-methyl-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]acetamide
CID 18932173
1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one
CID 122149110
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3,5-difluoro-4-methoxyphenyl)propanamide
CID 87031670
N-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]butanamide
CID 18932318
4-amino-N-(3,5-difluoro-4-methoxyphenyl)butanamide
CID 119290632

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide (CID 86897505) is N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide is COc1c(F)cc(NC(=O)CCc2nc3cc(C(F)(F)F)ccc3s2)cc1F.
What is the InChIKey of N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is UTSIUCHZGCNFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2O2S/c1-27-17-11(19)7-10(8-12(17)20)24-15(26)4-5-16-25-13-6-9(18(21,22)23)2-3-14(13)28-16/h2-3,6-8H,4-5H2,1H3,(H,24,26).
What are the key properties of N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide?
N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 416.37 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 86897505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).