3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one

C12H13ClN4OS — CID 65474092

IUPAC3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one
SMILESO=C1NCCCCC1Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H13ClN4OS/c13-7-4-5-8-11(17-19-16-8)10(7)15-9-3-1-2-6-14-12(9)18/h4-5,9,15H,1-3,6H2,(H,14,18)
InChIKeyRXLAPELOANQZTH-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.43
Rot. Bonds2

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

3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one (PubChem CID 65474092) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one
PubChem CID65474092
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one
SMILESO=C1NCCCCC1Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H13ClN4OS/c13-7-4-5-8-11(17-19-16-8)10(7)15-9-3-1-2-6-14-12(9)18/h4-5,9,15H,1-3,6H2,(H,14,18)
InChIKeyRXLAPELOANQZTH-UHFFFAOYSA-N
XLogP2.43
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dichloroanilino)azepan-2-one
CID 65469586
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one
CID 115371194
3-(3,5-dichloroanilino)azepan-2-one
CID 43199170
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
(3S)-3-(pyrimidin-2-ylamino)azepan-2-one
CID 40506869
3-(4-fluoroanilino)azepan-2-one
CID 42940986
3-[1-(3,4-dichlorophenyl)ethylamino]azepan-2-one
CID 43234796
5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 65475618
3-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445834
3-(2,6-difluoro-3-methylanilino)azepan-2-one
CID 82818891
acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
CID 46243780
3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one
CID 121476454

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one?
The IUPAC name of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one (CID 65474092) is 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one.
What is the SMILES notation for 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one?
The canonical SMILES for 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one is O=C1NCCCCC1Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one?
The InChIKey is RXLAPELOANQZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c13-7-4-5-8-11(17-19-16-8)10(7)15-9-3-1-2-6-14-12(9)18/h4-5,9,15H,1-3,6H2,(H,14,18).
What are the key properties of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one?
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one has a molecular weight of 296.78 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]azepan-2-one is sourced from PubChem (CID 65474092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).