1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one

C14H19BrN2O2S — CID 110805994

IUPAC1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C14H19BrN2O2S/c1-2-4-13(18)16-7-3-8-17(10-9-16)14(19)11-5-6-12(15)20-11/h5-6H,2-4,7-10H2,1H3
InChIKeySSPDHNNHVBFTIX-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.99
Rot. Bonds3

About 1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one

1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110805994) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110805994
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C14H19BrN2O2S/c1-2-4-13(18)16-7-3-8-17(10-9-16)14(19)11-5-6-12(15)20-11/h5-6H,2-4,7-10H2,1H3
InChIKeySSPDHNNHVBFTIX-UHFFFAOYSA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60776287
1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione
CID 82124402
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778193
5-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)thiophene-2-carboxamide
CID 47250893
1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one
CID 60551588
(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55473850
2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279010
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate
CID 61075431
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 106839488
(5-bromothiophen-2-yl)-(4-methylidenepiperidin-1-yl)methanone
CID 131160226

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one (CID 110805994) is 1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(C(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is SSPDHNNHVBFTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-2-4-13(18)16-7-3-8-17(10-9-16)14(19)11-5-6-12(15)20-11/h5-6H,2-4,7-10H2,1H3.
What are the key properties of 1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 359.29 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110805994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).