1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane

C18H23BrN2OS — CID 3767577

IUPAC1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1ccc(C(c2ccc(Br)s2)N2CCCNCC2)cc1
InChIInChI=1S/C18H23BrN2OS/c1-2-22-15-6-4-14(5-7-15)18(16-8-9-17(19)23-16)21-12-3-10-20-11-13-21/h4-9,18,20H,2-3,10-13H2,1H3
InChIKeyHLDVLQMKAKHIBA-UHFFFAOYSA-N
MW395.37 g/mol
LogP4.29
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane

1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3767577) has the molecular formula C18H23BrN2OS and a molecular weight of 395.37 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3767577
Molecular FormulaC18H23BrN2OS
Molecular Weight395.37 g/mol
Exact Mass394.07
IUPAC Name1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1ccc(C(c2ccc(Br)s2)N2CCCNCC2)cc1
InChIInChI=1S/C18H23BrN2OS/c1-2-22-15-6-4-14(5-7-15)18(16-8-9-17(19)23-16)21-12-3-10-20-11-13-21/h4-9,18,20H,2-3,10-13H2,1H3
InChIKeyHLDVLQMKAKHIBA-UHFFFAOYSA-N
XLogP4.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane
CID 3695697
1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
CID 3453910
1-[(5-bromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]piperazine
CID 5196811
1-[(S)-(4-ethoxyphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171287098
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 4689029
1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3668606
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3800936
1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3835011
1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3795026
1-[(5-ethylthiophen-2-yl)-(4-methoxyphenyl)methyl]piperazine
CID 3902292
1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4308636
1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3732982

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane (CID 3767577) is 1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane is CCOc1ccc(C(c2ccc(Br)s2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is HLDVLQMKAKHIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2OS/c1-2-22-15-6-4-14(5-7-15)18(16-8-9-17(19)23-16)21-12-3-10-20-11-13-21/h4-9,18,20H,2-3,10-13H2,1H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane?
1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 395.37 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3767577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).