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

C11H16BrN3OS — CID 55134307

IUPAC1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one
SMILESNCC(c1cc(Br)cs1)N1CCNC(=O)CC1
InChIInChI=1S/C11H16BrN3OS/c12-8-5-10(17-7-8)9(6-13)15-3-1-11(16)14-2-4-15/h5,7,9H,1-4,6,13H2,(H,14,16)
InChIKeyTUEBJPOZISOZFH-UHFFFAOYSA-N
MW318.24 g/mol
LogP1.33
Rot. Bonds3

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

1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one (PubChem CID 55134307) has the molecular formula C11H16BrN3OS and a molecular weight of 318.24 g/mol. Its IUPAC name is 1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one
PubChem CID55134307
Molecular FormulaC11H16BrN3OS
Molecular Weight318.24 g/mol
Exact Mass317.02
IUPAC Name1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one
SMILESNCC(c1cc(Br)cs1)N1CCNC(=O)CC1
InChIInChI=1S/C11H16BrN3OS/c12-8-5-10(17-7-8)9(6-13)15-3-1-11(16)14-2-4-15/h5,7,9H,1-4,6,13H2,(H,14,16)
InChIKeyTUEBJPOZISOZFH-UHFFFAOYSA-N
XLogP1.33
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one (CID 55134307) is 1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one is NCC(c1cc(Br)cs1)N1CCNC(=O)CC1.
What is the InChIKey of 1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one?
The InChIKey is TUEBJPOZISOZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3OS/c12-8-5-10(17-7-8)9(6-13)15-3-1-11(16)14-2-4-15/h5,7,9H,1-4,6,13H2,(H,14,16).
What are the key properties of 1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one?
1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one has a molecular weight of 318.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 55134307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).