1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one

C21H28N2O2S — CID 56852125

IUPAC1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one
SMILESCOc1cccc(CN2CCC(N(C)C(C)c3cccs3)CCC2=O)c1
InChIInChI=1S/C21H28N2O2S/c1-16(20-8-5-13-26-20)22(2)18-9-10-21(24)23(12-11-18)15-17-6-4-7-19(14-17)25-3/h4-8,13-14,16,18H,9-12,15H2,1-3H3
InChIKeyDJIKBZCDBITMGJ-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.33
Rot. Bonds6

About 1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one

1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one (PubChem CID 56852125) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one
PubChem CID56852125
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one
SMILESCOc1cccc(CN2CCC(N(C)C(C)c3cccs3)CCC2=O)c1
InChIInChI=1S/C21H28N2O2S/c1-16(20-8-5-13-26-20)22(2)18-9-10-21(24)23(12-11-18)15-17-6-4-7-19(14-17)25-3/h4-8,13-14,16,18H,9-12,15H2,1-3H3
InChIKeyDJIKBZCDBITMGJ-UHFFFAOYSA-N
XLogP4.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(3-methoxyphenyl)-1-[4-(1-thiophen-2-ylethyl)piperazin-1-yl]propan-1-one
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(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one (CID 56852125) is 1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one is COc1cccc(CN2CCC(N(C)C(C)c3cccs3)CCC2=O)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one?
The InChIKey is DJIKBZCDBITMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-16(20-8-5-13-26-20)22(2)18-9-10-21(24)23(12-11-18)15-17-6-4-7-19(14-17)25-3/h4-8,13-14,16,18H,9-12,15H2,1-3H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one?
1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one has a molecular weight of 372.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one is sourced from PubChem (CID 56852125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).