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

C16H19ClN2S — CID 5096887

IUPAC1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESClc1ccc(C(c2cccs2)N2CCCNCC2)cc1
InChIInChI=1S/C16H19ClN2S/c17-14-6-4-13(5-7-14)16(15-3-1-12-20-15)19-10-2-8-18-9-11-19/h1,3-7,12,16,18H,2,8-11H2
InChIKeyTUHBBCQEHNXMQD-UHFFFAOYSA-N
MW306.86 g/mol
LogP3.79
Rot. Bonds3

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

1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane (PubChem CID 5096887) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
PubChem CID5096887
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC Name1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESClc1ccc(C(c2cccs2)N2CCCNCC2)cc1
InChIInChI=1S/C16H19ClN2S/c17-14-6-4-13(5-7-14)16(15-3-1-12-20-15)19-10-2-8-18-9-11-19/h1,3-7,12,16,18H,2,8-11H2
InChIKeyTUHBBCQEHNXMQD-UHFFFAOYSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-chlorophenyl)-thiophen-2-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-[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171281575
1-[(S)-(3,5-dichlorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171288405
1-[(R)-(4-iodophenyl)-thiophen-2-ylmethyl]piperazine
CID 171276045
1-[(R)-(4-phenylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171279536
1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3844646
1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3501372
1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3756282
1-[(R)-thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171273194
N,N-dimethyl-4-[piperazin-1-yl(thiophen-2-yl)methyl]aniline
CID 4988870
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane
CID 160506934
1-[(R)-(4-phenoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 171279713
1-[(R)-(3,4-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171283652

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane (CID 5096887) is 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane is Clc1ccc(C(c2cccs2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The InChIKey is TUHBBCQEHNXMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S/c17-14-6-4-13(5-7-14)16(15-3-1-12-20-15)19-10-2-8-18-9-11-19/h1,3-7,12,16,18H,2,8-11H2.
What are the key properties of 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane has a molecular weight of 306.86 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 5096887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).