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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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).