1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane

C16H18Cl2N2S — CID 3732613

IUPAC1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane
SMILESClc1ccc(C(c2ccsc2)N2CCCNCC2)cc1Cl
InChIInChI=1S/C16H18Cl2N2S/c17-14-3-2-12(10-15(14)18)16(13-4-9-21-11-13)20-7-1-5-19-6-8-20/h2-4,9-11,16,19H,1,5-8H2
InChIKeyCEBYRMVWOBHWBC-UHFFFAOYSA-N
MW341.31 g/mol
LogP4.44
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane

1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane (PubChem CID 3732613) has the molecular formula C16H18Cl2N2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane
PubChem CID3732613
Molecular FormulaC16H18Cl2N2S
Molecular Weight341.31 g/mol
Exact Mass340.06
IUPAC Name1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane
SMILESClc1ccc(C(c2ccsc2)N2CCCNCC2)cc1Cl
InChIInChI=1S/C16H18Cl2N2S/c17-14-3-2-12(10-15(14)18)16(13-4-9-21-11-13)20-7-1-5-19-6-8-20/h2-4,9-11,16,19H,1,5-8H2
InChIKeyCEBYRMVWOBHWBC-UHFFFAOYSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane 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-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3770388
1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3848563
1-[(R)-(3,5-difluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171179419
1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 3779720
2-fluoro-4-[(R)-piperazin-1-yl(thiophen-3-yl)methyl]phenol;hydrochloride
CID 171178362
1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
CID 171175913
1-[(R)-(2-chloro-6-fluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171175232
1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
CID 4013561
1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171177467
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
CID 171180508
1-[1-(3,4-dichlorophenyl)propyl]-1,4-diazepane
CID 3802587

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane (CID 3732613) is 1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane is Clc1ccc(C(c2ccsc2)N2CCCNCC2)cc1Cl.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane?
The InChIKey is CEBYRMVWOBHWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2S/c17-14-3-2-12(10-15(14)18)16(13-4-9-21-11-13)20-7-1-5-19-6-8-20/h2-4,9-11,16,19H,1,5-8H2.
What are the key properties of 1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane?
1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane has a molecular weight of 341.31 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3732613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).