(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone

C17H18BrClN2OS — CID 55473850

IUPAC(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Br)s1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H18BrClN2OS/c18-16-7-6-15(23-16)17(22)21-9-1-8-20(10-11-21)12-13-2-4-14(19)5-3-13/h2-7H,1,8-12H2
InChIKeyOQOZDHHBIGCDGI-UHFFFAOYSA-N
MW413.77 g/mol
LogP4.51
Rot. Bonds3

About (5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone

(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 55473850) has the molecular formula C17H18BrClN2OS and a molecular weight of 413.77 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID55473850
Molecular FormulaC17H18BrClN2OS
Molecular Weight413.77 g/mol
Exact Mass412.00
IUPAC Name(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Br)s1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H18BrClN2OS/c18-16-7-6-15(23-16)17(22)21-9-1-8-20(10-11-21)12-13-2-4-14(19)5-3-13/h2-7H,1,8-12H2
InChIKeyOQOZDHHBIGCDGI-UHFFFAOYSA-N
XLogP4.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.77
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26756626
(5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 112810429
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 8624033
(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23800300
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
(5-chlorofuran-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 29421852
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 134010109
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110805994
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone
CID 51292568
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838966
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 55473850) is (5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc(Br)s1)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is OQOZDHHBIGCDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2OS/c18-16-7-6-15(23-16)17(22)21-9-1-8-20(10-11-21)12-13-2-4-14(19)5-3-13/h2-7H,1,8-12H2.
What are the key properties of (5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 413.77 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55473850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).