(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane

C17H20BrNS — CID 92878093

IUPAC(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane
SMILESBrc1ccc(CN2CCCCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C17H20BrNS/c18-15-9-7-14(8-10-15)13-19-11-3-1-2-5-16(19)17-6-4-12-20-17/h4,6-10,12,16H,1-3,5,11,13H2/t16-/m0/s1
InChIKeyZHLGCRGUNOLQSX-INIZCTEOSA-N
MW350.32 g/mol
LogP5.63
Rot. Bonds3

About (2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane

(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane (PubChem CID 92878093) has the molecular formula C17H20BrNS and a molecular weight of 350.32 g/mol. Its IUPAC name is (2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane.

Molecular Properties

Compound Name(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane
PubChem CID92878093
Molecular FormulaC17H20BrNS
Molecular Weight350.32 g/mol
Exact Mass349.05
IUPAC Name(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane
SMILESBrc1ccc(CN2CCCCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C17H20BrNS/c18-15-9-7-14(8-10-15)13-19-11-3-1-2-5-16(19)17-6-4-12-20-17/h4,6-10,12,16H,1-3,5,11,13H2/t16-/m0/s1
InChIKeyZHLGCRGUNOLQSX-INIZCTEOSA-N
XLogP5.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.32
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(4-bromophenyl)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-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
CID 46366576
(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241
(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878166
methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate
CID 92877986
2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366605
(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878201
2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366495
(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878210
1-butyl-2-thiophen-2-ylpiperidine
CID 102544362
2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane
CID 116638469
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 8539041

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane?
The IUPAC name of (2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane (CID 92878093) is (2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane.
What is the SMILES notation for (2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane?
The canonical SMILES for (2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane is Brc1ccc(CN2CCCCC[C@H]2c2cccs2)cc1.
What is the InChIKey of (2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane?
The InChIKey is ZHLGCRGUNOLQSX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20BrNS/c18-15-9-7-14(8-10-15)13-19-11-3-1-2-5-16(19)17-6-4-12-20-17/h4,6-10,12,16H,1-3,5,11,13H2/t16-/m0/s1.
What are the key properties of (2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane?
(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane has a molecular weight of 350.32 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane is sourced from PubChem (CID 92878093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).