2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

C22H26N2O2S — CID 55518290

IUPAC2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)C3Cc4ccccc4S3)CC2)cc1
InChIInChI=1S/C22H26N2O2S/c1-26-19-9-7-17(8-10-19)16-23-11-4-12-24(14-13-23)22(25)21-15-18-5-2-3-6-20(18)27-21/h2-3,5-10,21H,4,11-16H2,1H3
InChIKeyOALBNLFATUEMKY-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.45
Rot. Bonds4

About 2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 55518290) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID55518290
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)C3Cc4ccccc4S3)CC2)cc1
InChIInChI=1S/C22H26N2O2S/c1-26-19-9-7-17(8-10-19)16-23-11-4-12-24(14-13-23)22(25)21-15-18-5-2-3-6-20(18)27-21/h2-3,5-10,21H,4,11-16H2,1H3
InChIKeyOALBNLFATUEMKY-UHFFFAOYSA-N
XLogP3.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone 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

2,3-dihydro-1-benzothiophen-2-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 55486793
[4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 79206104
2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51310857
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51313177
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 24620146
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 46524510
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone
CID 30953204

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 55518290) is 2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is COc1ccc(CN2CCCN(C(=O)C3Cc4ccccc4S3)CC2)cc1.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is OALBNLFATUEMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-26-19-9-7-17(8-10-19)16-23-11-4-12-24(14-13-23)22(25)21-15-18-5-2-3-6-20(18)27-21/h2-3,5-10,21H,4,11-16H2,1H3.
What are the key properties of 2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 382.53 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55518290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).