5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine

C12H13BrN2OS — CID 43610482

IUPAC5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(NC3CCOCC3)nc2c1
InChIInChI=1S/C12H13BrN2OS/c13-8-1-2-11-10(7-8)15-12(17-11)14-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2,(H,14,15)
InChIKeyHNUVXOCUHDVSOP-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.65
Rot. Bonds2

About 5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine

5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine (PubChem CID 43610482) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
PubChem CID43610482
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(NC3CCOCC3)nc2c1
InChIInChI=1S/C12H13BrN2OS/c13-8-1-2-11-10(7-8)15-12(17-11)14-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2,(H,14,15)
InChIKeyHNUVXOCUHDVSOP-UHFFFAOYSA-N
XLogP3.65
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 43373632
5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 63712462
6-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine
CID 45496579
5-bromo-N-(3-methylsulfanylcyclopentyl)-1,3-benzothiazol-2-amine
CID 114124197
5-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzothiazol-2-amine
CID 63547158
5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 80585921
6-ethoxy-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
CID 79518870
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
N-(6-bromonaphthalen-2-yl)oxan-4-amine
CID 81260159
6-bromo-N-(3,5-dimethylcyclohexyl)-1,3-benzothiazol-2-amine
CID 79528174
6-bromo-N-(2,3-dihydro-1H-inden-2-yl)-1,3-benzothiazol-2-amine
CID 107853185
N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62979402

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine (CID 43610482) is 5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine is Brc1ccc2sc(NC3CCOCC3)nc2c1.
What is the InChIKey of 5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine?
The InChIKey is HNUVXOCUHDVSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c13-8-1-2-11-10(7-8)15-12(17-11)14-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2,(H,14,15).
What are the key properties of 5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine?
5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine has a molecular weight of 313.22 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43610482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).