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

C16H18Br2N2S — CID 3695697

IUPAC1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane
SMILESBrc1ccc(C(c2ccc(Br)s2)N2CCCNCC2)cc1
InChIInChI=1S/C16H18Br2N2S/c17-13-4-2-12(3-5-13)16(14-6-7-15(18)21-14)20-10-1-8-19-9-11-20/h2-7,16,19H,1,8-11H2
InChIKeyHKBXXHNKYCRXRS-UHFFFAOYSA-N
MW430.21 g/mol
LogP4.66
Rot. Bonds3

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

1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 3695697) has the molecular formula C16H18Br2N2S and a molecular weight of 430.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane
PubChem CID3695697
Molecular FormulaC16H18Br2N2S
Molecular Weight430.21 g/mol
Exact Mass427.96
IUPAC Name1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane
SMILESBrc1ccc(C(c2ccc(Br)s2)N2CCCNCC2)cc1
InChIInChI=1S/C16H18Br2N2S/c17-13-4-2-12(3-5-13)16(14-6-7-15(18)21-14)20-10-1-8-19-9-11-20/h2-7,16,19H,1,8-11H2
InChIKeyHKBXXHNKYCRXRS-UHFFFAOYSA-N
XLogP4.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339
1-[(5-bromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]piperazine
CID 5196811
1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
CID 3767577
1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3668606
1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 3611704
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3800936
1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3732982
1-[(S)-(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine
CID 171276105
1-[1-(4-bromophenyl)ethyl]-1,4-diazepane
CID 3804536
1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
CID 3736535
1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4317657
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 4689029

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane (CID 3695697) is 1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane is Brc1ccc(C(c2ccc(Br)s2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is HKBXXHNKYCRXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2N2S/c17-13-4-2-12(3-5-13)16(14-6-7-15(18)21-14)20-10-1-8-19-9-11-20/h2-7,16,19H,1,8-11H2.
What are the key properties of 1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane?
1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 430.21 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 3695697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).