2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

C23H34N2O3S — CID 90568702

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCCSCC3CN3CCCCC3)c2O1
InChIInChI=1S/C23H34N2O3S/c1-23(2)14-18-8-6-9-20(22(18)28-23)27-16-21(26)25-12-7-13-29-17-19(25)15-24-10-4-3-5-11-24/h6,8-9,19H,3-5,7,10-17H2,1-2H3
InChIKeyBXESUWYDDRFSOX-UHFFFAOYSA-N
MW418.60 g/mol
LogP3.60
Rot. Bonds5

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90568702) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90568702
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCCSCC3CN3CCCCC3)c2O1
InChIInChI=1S/C23H34N2O3S/c1-23(2)14-18-8-6-9-20(22(18)28-23)27-16-21(26)25-12-7-13-29-17-19(25)15-24-10-4-3-5-11-24/h6,8-9,19H,3-5,7,10-17H2,1-2H3
InChIKeyBXESUWYDDRFSOX-UHFFFAOYSA-N
XLogP3.60
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8551121
2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568848
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 119174278
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
CID 122273090
2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 97038535
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113051
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2446803
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]azetidine
CID 141352701
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164847
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297087

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (CID 90568702) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is CC1(C)Cc2cccc(OCC(=O)N3CCCSCC3CN3CCCCC3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is BXESUWYDDRFSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3S/c1-23(2)14-18-8-6-9-20(22(18)28-23)27-16-21(26)25-12-7-13-29-17-19(25)15-24-10-4-3-5-11-24/h6,8-9,19H,3-5,7,10-17H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 418.60 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90568702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).