2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone

C21H25NO2S — CID 90631252

IUPAC2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCSC(c3ccccc3C)CC2)c1
InChIInChI=1S/C21H25NO2S/c1-16-6-3-4-9-19(16)20-10-11-22(12-13-25-20)21(23)15-17-7-5-8-18(14-17)24-2/h3-9,14,20H,10-13,15H2,1-2H3
InChIKeyCEMDKKIPRJSUND-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.25
Rot. Bonds4

About 2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone

2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90631252) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90631252
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCSC(c3ccccc3C)CC2)c1
InChIInChI=1S/C21H25NO2S/c1-16-6-3-4-9-19(16)20-10-11-22(12-13-25-20)21(23)15-17-7-5-8-18(14-17)24-2/h3-9,14,20H,10-13,15H2,1-2H3
InChIKeyCEMDKKIPRJSUND-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631177
N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide
CID 90631414
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90631257
2-(3-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9153668
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90631691
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 106839428
2-(3-methoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55955179
3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90631318

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone (CID 90631252) is 2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone is COc1cccc(CC(=O)N2CCSC(c3ccccc3C)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is CEMDKKIPRJSUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-16-6-3-4-9-19(16)20-10-11-22(12-13-25-20)21(23)15-17-7-5-8-18(14-17)24-2/h3-9,14,20H,10-13,15H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 355.50 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90631252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).