2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone

C21H25NO3S — CID 90631177

IUPAC2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
SMILESCOc1ccccc1OCC(=O)N1CCSC(c2ccccc2C)CC1
InChIInChI=1S/C21H25NO3S/c1-16-7-3-4-8-17(16)20-11-12-22(13-14-26-20)21(23)15-25-19-10-6-5-9-18(19)24-2/h3-10,20H,11-15H2,1-2H3
InChIKeyRVUMOPMCDVGJBF-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.09
Rot. Bonds5

About 2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone

2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90631177) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90631177
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
SMILESCOc1ccccc1OCC(=O)N1CCSC(c2ccccc2C)CC1
InChIInChI=1S/C21H25NO3S/c1-16-7-3-4-8-17(16)20-11-12-22(13-14-26-20)21(23)15-25-19-10-6-5-9-18(19)24-2/h3-10,20H,11-15H2,1-2H3
InChIKeyRVUMOPMCDVGJBF-UHFFFAOYSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone
CID 90630129
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 90629758
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
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
2-(2-methoxyphenoxy)-1-[2-(2-methylphenyl)morpholin-4-yl]ethanone
CID 110364507
2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631252
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90631318
7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide
CID 90631400
3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 121163705

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone (CID 90631177) is 2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone is COc1ccccc1OCC(=O)N1CCSC(c2ccccc2C)CC1.
What is the InChIKey of 2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is RVUMOPMCDVGJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-16-7-3-4-8-17(16)20-11-12-22(13-14-26-20)21(23)15-25-19-10-6-5-9-18(19)24-2/h3-10,20H,11-15H2,1-2H3.
What are the key properties of 2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 371.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90631177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).