1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone

C16H18N2O3S — CID 90632062

IUPAC1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
SMILESO=C(COc1cccnc1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C16H18N2O3S/c19-16(12-21-13-3-1-6-17-11-13)18-7-5-15(22-10-8-18)14-4-2-9-20-14/h1-4,6,9,11,15H,5,7-8,10,12H2
InChIKeyVYQCFDVZNXEEMK-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.76
Rot. Bonds4

About 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone

1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone (PubChem CID 90632062) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone.

Molecular Properties

Compound Name1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
PubChem CID90632062
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
SMILESO=C(COc1cccnc1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C16H18N2O3S/c19-16(12-21-13-3-1-6-17-11-13)18-7-5-15(22-10-8-18)14-4-2-9-20-14/h1-4,6,9,11,15H,5,7-8,10,12H2
InChIKeyVYQCFDVZNXEEMK-UHFFFAOYSA-N
XLogP2.76
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-naphthalen-2-yloxyethanone
CID 90632169
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
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-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
CID 90630535
2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 99878831
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 99878870
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 90632257
[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 124671090
2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 99878893

Frequently Asked Questions

What is the IUPAC name of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone?
The IUPAC name of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone (CID 90632062) is 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone.
What is the SMILES notation for 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone?
The canonical SMILES for 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone is O=C(COc1cccnc1)N1CCSC(c2ccco2)CC1.
What is the InChIKey of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone?
The InChIKey is VYQCFDVZNXEEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-16(12-21-13-3-1-6-17-11-13)18-7-5-15(22-10-8-18)14-4-2-9-20-14/h1-4,6,9,11,15H,5,7-8,10,12H2.
What are the key properties of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone?
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone has a molecular weight of 318.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone is sourced from PubChem (CID 90632062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).