1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone

C18H21NO3S — CID 90632173

IUPAC1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCSC(c3ccco3)CC2)c1
InChIInChI=1S/C18H21NO3S/c1-14-4-2-5-15(12-14)22-13-18(20)19-8-7-17(23-11-9-19)16-6-3-10-21-16/h2-6,10,12,17H,7-9,11,13H2,1H3
InChIKeyBKFMEHKUXMIWPG-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.67
Rot. Bonds4

About 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone

1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 90632173) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
PubChem CID90632173
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCSC(c3ccco3)CC2)c1
InChIInChI=1S/C18H21NO3S/c1-14-4-2-5-15(12-14)22-13-18(20)19-8-7-17(23-11-9-19)16-6-3-10-21-16/h2-6,10,12,17H,7-9,11,13H2,1H3
InChIKeyBKFMEHKUXMIWPG-UHFFFAOYSA-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-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-naphthalen-2-yloxyethanone
CID 90632169
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-[(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
1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848
N-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 49348967
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 90632257
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 90632260

Frequently Asked Questions

What is the IUPAC name of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone (CID 90632173) is 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCSC(c3ccco3)CC2)c1.
What is the InChIKey of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is BKFMEHKUXMIWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-4-2-5-15(12-14)22-13-18(20)19-8-7-17(23-11-9-19)16-6-3-10-21-16/h2-6,10,12,17H,7-9,11,13H2,1H3.
What are the key properties of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone?
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-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-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 90632173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).