4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one

C9H12BrN3OS — CID 63888104

IUPAC4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one
SMILESO=C1CC(Nc2ncc(Br)s2)CCCN1
InChIInChI=1S/C9H12BrN3OS/c10-7-5-12-9(15-7)13-6-2-1-3-11-8(14)4-6/h5-6H,1-4H2,(H,11,14)(H,12,13)
InChIKeyKOSPANJMUXYDKF-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.99
Rot. Bonds2

About 4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one

4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one (PubChem CID 63888104) has the molecular formula C9H12BrN3OS and a molecular weight of 290.19 g/mol. Its IUPAC name is 4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one.

Molecular Properties

Compound Name4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one
PubChem CID63888104
Molecular FormulaC9H12BrN3OS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one
SMILESO=C1CC(Nc2ncc(Br)s2)CCCN1
InChIInChI=1S/C9H12BrN3OS/c10-7-5-12-9(15-7)13-6-2-1-3-11-8(14)4-6/h5-6H,1-4H2,(H,11,14)(H,12,13)
InChIKeyKOSPANJMUXYDKF-UHFFFAOYSA-N
XLogP1.99
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one?
The IUPAC name of 4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one (CID 63888104) is 4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one.
What is the SMILES notation for 4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one?
The canonical SMILES for 4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one is O=C1CC(Nc2ncc(Br)s2)CCCN1.
What is the InChIKey of 4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one?
The InChIKey is KOSPANJMUXYDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3OS/c10-7-5-12-9(15-7)13-6-2-1-3-11-8(14)4-6/h5-6H,1-4H2,(H,11,14)(H,12,13).
What are the key properties of 4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one?
4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one has a molecular weight of 290.19 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1,3-thiazol-2-yl)amino]azepan-2-one is sourced from PubChem (CID 63888104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).