(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone

C17H17BrN2O2S — CID 108545062

IUPAC(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C17H17BrN2O2S/c18-14-6-4-13(5-7-14)16(21)19-8-2-9-20(11-10-19)17(22)15-3-1-12-23-15/h1,3-7,12H,2,8-11H2
InChIKeyPJCQHGQXFUJWSW-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.50
Rot. Bonds2

About (4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone

(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 108545062) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is (4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID108545062
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C17H17BrN2O2S/c18-14-6-4-13(5-7-14)16(21)19-8-2-9-20(11-10-19)17(22)15-3-1-12-23-15/h1,3-7,12H,2,8-11H2
InChIKeyPJCQHGQXFUJWSW-UHFFFAOYSA-N
XLogP3.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 71333619
(4-aminophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119689026
[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 38004798
(4-methoxyphenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 717242
4-bromo-N-[3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]benzamide
CID 39948550
N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 97212820
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798106
[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 90643655
3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid
CID 2810886
[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 18115147

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 108545062) is (4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(Br)cc1)N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of (4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PJCQHGQXFUJWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c18-14-6-4-13(5-7-14)16(21)19-8-2-9-20(11-10-19)17(22)15-3-1-12-23-15/h1,3-7,12H,2,8-11H2.
What are the key properties of (4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 393.31 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108545062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).