4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one

C12H18BrN3OS — CID 65360987

IUPAC4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one
SMILESCC(N)C(c1ccc(Br)s1)N1CCCNC(=O)C1
InChIInChI=1S/C12H18BrN3OS/c1-8(14)12(9-3-4-10(13)18-9)16-6-2-5-15-11(17)7-16/h3-4,8,12H,2,5-7,14H2,1H3,(H,15,17)
InChIKeyATDWEEYLGMPZCF-UHFFFAOYSA-N
MW332.27 g/mol
LogP1.72
Rot. Bonds3

About 4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one

4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one (PubChem CID 65360987) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is 4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one
PubChem CID65360987
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC Name4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one
SMILESCC(N)C(c1ccc(Br)s1)N1CCCNC(=O)C1
InChIInChI=1S/C12H18BrN3OS/c1-8(14)12(9-3-4-10(13)18-9)16-6-2-5-15-11(17)7-16/h3-4,8,12H,2,5-7,14H2,1H3,(H,15,17)
InChIKeyATDWEEYLGMPZCF-UHFFFAOYSA-N
XLogP1.72
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one
CID 65361473
1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine
CID 66392648
1-(5-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)propan-2-amine
CID 62773231
4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one
CID 65361217
N-[[1-[2-amino-1-(5-bromothiophen-2-yl)propyl]piperidin-4-yl]methyl]acetamide
CID 102736048
3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid
CID 65366616
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine
CID 82747192
4-(1-amino-3,3-dimethylbutan-2-yl)-1,4-diazepan-2-one
CID 65361617
4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one
CID 65366601
1-[(1S)-1-(5-bromothiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171276089
1-(5-bromothiophen-2-yl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-2-amine
CID 63778546
4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one
CID 65366728

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one (CID 65360987) is 4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one is CC(N)C(c1ccc(Br)s1)N1CCCNC(=O)C1.
What is the InChIKey of 4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one?
The InChIKey is ATDWEEYLGMPZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3OS/c1-8(14)12(9-3-4-10(13)18-9)16-6-2-5-15-11(17)7-16/h3-4,8,12H,2,5-7,14H2,1H3,(H,15,17).
What are the key properties of 4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one?
4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one has a molecular weight of 332.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65360987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).