1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane

C16H18Cl2N2S — CID 3844646

IUPAC1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESClc1cccc(C(c2cccs2)N2CCCNCC2)c1Cl
InChIInChI=1S/C16H18Cl2N2S/c17-13-5-1-4-12(15(13)18)16(14-6-2-11-21-14)20-9-3-7-19-8-10-20/h1-2,4-6,11,16,19H,3,7-10H2
InChIKeyQHFLXTSDHZFUCQ-UHFFFAOYSA-N
MW341.31 g/mol
LogP4.44
Rot. Bonds3

About 1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane

1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane (PubChem CID 3844646) has the molecular formula C16H18Cl2N2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
PubChem CID3844646
Molecular FormulaC16H18Cl2N2S
Molecular Weight341.31 g/mol
Exact Mass340.06
IUPAC Name1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESClc1cccc(C(c2cccs2)N2CCCNCC2)c1Cl
InChIInChI=1S/C16H18Cl2N2S/c17-13-5-1-4-12(15(13)18)16(14-6-2-11-21-14)20-9-3-7-19-8-10-20/h1-2,4-6,11,16,19H,3,7-10H2
InChIKeyQHFLXTSDHZFUCQ-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

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Related Compounds

1-[(R)-(3-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171180423
1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3756282
1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171180467
1-[(S)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171292676
1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 5096887
1-[1-benzothiophen-2-yl-(2,3-dichlorophenyl)methyl]piperazine
CID 3742114
1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3503340
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171287287
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3702871
1-[(4-bromophenyl)-(2,3-dichlorophenyl)methyl]piperazine
CID 4267301
1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperazine
CID 3541146

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane (CID 3844646) is 1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane is Clc1cccc(C(c2cccs2)N2CCCNCC2)c1Cl.
What is the InChIKey of 1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The InChIKey is QHFLXTSDHZFUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2S/c17-13-5-1-4-12(15(13)18)16(14-6-2-11-21-14)20-9-3-7-19-8-10-20/h1-2,4-6,11,16,19H,3,7-10H2.
What are the key properties of 1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
1-[(2,3-dichlorophenyl)-thiophen-2-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-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3844646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).