[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone

C17H16F3NO3S — CID 124671082

IUPAC[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1CCS[C@H](c2ccco2)CC1
InChIInChI=1S/C17H16F3NO3S/c18-17(19,20)24-13-4-1-3-12(11-13)16(22)21-7-6-15(25-10-8-21)14-5-2-9-23-14/h1-5,9,11,15H,6-8,10H2/t15-/m0/s1
InChIKeyNZMDYALAMXICFU-HNNXBMFYSA-N
MW371.38 g/mol
LogP4.50
Rot. Bonds3

About [(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone

[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 124671082) has the molecular formula C17H16F3NO3S and a molecular weight of 371.38 g/mol. Its IUPAC name is [(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID124671082
Molecular FormulaC17H16F3NO3S
Molecular Weight371.38 g/mol
Exact Mass371.08
IUPAC Name[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1CCS[C@H](c2ccco2)CC1
InChIInChI=1S/C17H16F3NO3S/c18-17(19,20)24-13-4-1-3-12(11-13)16(22)21-7-6-15(25-10-8-21)14-5-2-9-23-14/h1-5,9,11,15H,6-8,10H2/t15-/m0/s1
InChIKeyNZMDYALAMXICFU-HNNXBMFYSA-N
XLogP4.50
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone
CID 90632289
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90632150
3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 90632074
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 72720400
[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 90632335
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90632173
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-iodophenyl)methanone
CID 90632143
(4-fluorophenyl)-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]methanone
CID 10046202
(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878861
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 172646307
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 124671082) is [(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone is O=C(c1cccc(OC(F)(F)F)c1)N1CCS[C@H](c2ccco2)CC1.
What is the InChIKey of [(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is NZMDYALAMXICFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16F3NO3S/c18-17(19,20)24-13-4-1-3-12(11-13)16(22)21-7-6-15(25-10-8-21)14-5-2-9-23-14/h1-5,9,11,15H,6-8,10H2/t15-/m0/s1.
What are the key properties of [(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone?
[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 371.38 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 124671082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).