(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane

C19H25NO2S — CID 92878118

IUPAC(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
SMILESCOc1ccc(CN2CCCCC[C@@H]2c2cccs2)c(OC)c1
InChIInChI=1S/C19H25NO2S/c1-21-16-10-9-15(18(13-16)22-2)14-20-11-5-3-4-7-17(20)19-8-6-12-23-19/h6,8-10,12-13,17H,3-5,7,11,14H2,1-2H3/t17-/m1/s1
InChIKeyACTJQYZZPBITSM-QGZVFWFLSA-N
MW331.48 g/mol
LogP4.88
Rot. Bonds5

About (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane

(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane (PubChem CID 92878118) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane.

Molecular Properties

Compound Name(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
PubChem CID92878118
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
SMILESCOc1ccc(CN2CCCCC[C@@H]2c2cccs2)c(OC)c1
InChIInChI=1S/C19H25NO2S/c1-21-16-10-9-15(18(13-16)22-2)14-20-11-5-3-4-7-17(20)19-8-6-12-23-19/h6,8-10,12-13,17H,3-5,7,11,14H2,1-2H3/t17-/m1/s1
InChIKeyACTJQYZZPBITSM-QGZVFWFLSA-N
XLogP4.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane 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

1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane
CID 46366535
2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366495
2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366605
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878125
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878124
methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate
CID 92877977
(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878210
N-(2,4-dimethoxyphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446731
N-(2,4-dimethoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17415661
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 92554036
(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241
(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878201

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane?
The IUPAC name of (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane (CID 92878118) is (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane.
What is the SMILES notation for (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane?
The canonical SMILES for (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane is COc1ccc(CN2CCCCC[C@@H]2c2cccs2)c(OC)c1.
What is the InChIKey of (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane?
The InChIKey is ACTJQYZZPBITSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-21-16-10-9-15(18(13-16)22-2)14-20-11-5-3-4-7-17(20)19-8-6-12-23-19/h6,8-10,12-13,17H,3-5,7,11,14H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane?
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane has a molecular weight of 331.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane is sourced from PubChem (CID 92878118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).