1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone

C21H21NO3S — CID 90632169

IUPAC1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone
SMILESO=C(COc1ccc2ccccc2c1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C21H21NO3S/c23-21(15-25-18-8-7-16-4-1-2-5-17(16)14-18)22-10-9-20(26-13-11-22)19-6-3-12-24-19/h1-8,12,14,20H,9-11,13,15H2
InChIKeyLYAAFWFXKIDMLF-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.52
Rot. Bonds4

About 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone

1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone (PubChem CID 90632169) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone.

Molecular Properties

Compound Name1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone
PubChem CID90632169
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone
SMILESO=C(COc1ccc2ccccc2c1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C21H21NO3S/c23-21(15-25-18-8-7-16-4-1-2-5-17(16)14-18)22-10-9-20(26-13-11-22)19-6-3-12-24-19/h1-8,12,14,20H,9-11,13,15H2
InChIKeyLYAAFWFXKIDMLF-UHFFFAOYSA-N
XLogP4.52
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90632173
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
CID 90632062
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878838
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878837
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 99878831
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 99878870
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 90632280
2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 99878893
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
2-[1-(2-naphthalen-2-yloxyacetyl)piperidin-4-yl]acetic acid
CID 119178087

Frequently Asked Questions

What is the IUPAC name of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone?
The IUPAC name of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone (CID 90632169) is 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone.
What is the SMILES notation for 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone?
The canonical SMILES for 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone is O=C(COc1ccc2ccccc2c1)N1CCSC(c2ccco2)CC1.
What is the InChIKey of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone?
The InChIKey is LYAAFWFXKIDMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-21(15-25-18-8-7-16-4-1-2-5-17(16)14-18)22-10-9-20(26-13-11-22)19-6-3-12-24-19/h1-8,12,14,20H,9-11,13,15H2.
What are the key properties of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone?
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone has a molecular weight of 367.47 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone is sourced from PubChem (CID 90632169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).