7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide

C20H19F3N2O3S — CID 90630925

IUPAC7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H19F3N2O3S/c21-20(22,23)14-3-1-2-4-15(14)24-19(26)25-8-7-18(29-10-9-25)13-5-6-16-17(11-13)28-12-27-16/h1-6,11,18H,7-10,12H2,(H,24,26)
InChIKeyHWXUEILRJJOWAB-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.15
Rot. Bonds2

About 7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide

7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide (PubChem CID 90630925) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
PubChem CID90630925
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H19F3N2O3S/c21-20(22,23)14-3-1-2-4-15(14)24-19(26)25-8-7-18(29-10-9-25)13-5-6-16-17(11-13)28-12-27-16/h1-6,11,18H,7-10,12H2,(H,24,26)
InChIKeyHWXUEILRJJOWAB-UHFFFAOYSA-N
XLogP5.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114094
7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630892
7-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90630917
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 90630778
7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide
CID 90630918
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 43815916
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
4-thiomorpholin-4-yl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 72886540
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90630676
(3R)-3-hydroxy-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78931972

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide (CID 90630925) is 7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is HWXUEILRJJOWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c21-20(22,23)14-3-1-2-4-15(14)24-19(26)25-8-7-18(29-10-9-25)13-5-6-16-17(11-13)28-12-27-16/h1-6,11,18H,7-10,12H2,(H,24,26).
What are the key properties of 7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide?
7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 424.44 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90630925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).