1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone

C18H21NO3S — CID 99878837

IUPAC1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCS[C@@H](c2ccco2)CC1
InChIInChI=1S/C18H21NO3S/c1-14-5-2-3-6-15(14)22-13-18(20)19-9-8-17(23-12-10-19)16-7-4-11-21-16/h2-7,11,17H,8-10,12-13H2,1H3/t17-/m1/s1
InChIKeyUFZCZBOBKRLZID-QGZVFWFLSA-N
MW331.44 g/mol
LogP3.67
Rot. Bonds4

About 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone

1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 99878837) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
PubChem CID99878837
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCS[C@@H](c2ccco2)CC1
InChIInChI=1S/C18H21NO3S/c1-14-5-2-3-6-15(14)22-13-18(20)19-9-8-17(23-12-10-19)16-7-4-11-21-16/h2-7,11,17H,8-10,12-13H2,1H3/t17-/m1/s1
InChIKeyUFZCZBOBKRLZID-QGZVFWFLSA-N
XLogP3.67
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878838
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90632173
2-(2,4-dichlorophenoxy)-1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 99878831
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone
CID 90632169
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 90629758
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
CID 90632062
2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631177
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 90632280
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 90632257
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-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone (CID 99878837) is 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCS[C@@H](c2ccco2)CC1.
What is the InChIKey of 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is UFZCZBOBKRLZID-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-5-2-3-6-15(14)22-13-18(20)19-9-8-17(23-12-10-19)16-7-4-11-21-16/h2-7,11,17H,8-10,12-13H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone?
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 331.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 99878837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).