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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Related Compounds

4-(4-bromo-2,6-difluoroanilino)azepan-2-one
CID 65469359
4-(4-bromo-3,5-dimethylanilino)azepan-2-one
CID 107573324
5-bromo-N-cyclohex-3-en-1-yl-1,3-thiazol-2-amine
CID 131154421
3-[(5-bromo-1,3-thiazol-2-yl)amino]-1-cycloheptylpyrrolidine-2,5-dione
CID 60784180
4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one
CID 115564263
4-[(2-methylpyrazol-3-yl)amino]azepan-2-one
CID 63888711
4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one
CID 107336161
4-(4-propan-2-ylanilino)azepan-2-one
CID 63904819
4-(2-ethylsulfanylanilino)azepan-2-one
CID 63887912
4-(3-chloro-5-fluoroanilino)azepan-2-one
CID 107364697
4-(2-propan-2-ylanilino)azepan-2-one
CID 63903139
4-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445818

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).