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

C13H15BrN2OS — CID 63712462

IUPAC5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(NCC3CCOCC3)nc2c1
InChIInChI=1S/C13H15BrN2OS/c14-10-1-2-12-11(7-10)16-13(18-12)15-8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16)
InChIKeyIVFPYBCKSOFATA-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.90
Rot. Bonds3

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

5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 63712462) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID63712462
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(NCC3CCOCC3)nc2c1
InChIInChI=1S/C13H15BrN2OS/c14-10-1-2-12-11(7-10)16-13(18-12)15-8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16)
InChIKeyIVFPYBCKSOFATA-UHFFFAOYSA-N
XLogP3.90
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromobenzothiazol-2-yl)acetamide
CID 3625091
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]morpholine-4-carboxamide
CID 46192984
5-bromo-N-methyl-1,3-benzothiazol-2-amine
CID 11184113
6-Bromo-2-morpholin-4-yl-1,3-benzothiazole
CID 7110136
Ethyl 1-(5-bromo-1,3-benzothiazol-2-yl)piperidine-4-carboxylate
CID 3483086
6-bromo-N-(2-morpholinoethyl)benzo[d]thiazol-2-amine
CID 33680170
6-bromo-N-(3-morpholinopropyl)benzo[d]thiazol-2-amine
CID 71300257
4-(5-Bromo-1,3-benzothiazol-2-yl)morpholine
CID 89463432
4-[(1,3-Benzothiazol-2-ylamino)methyl]oxan-4-ol
CID 60253906
5-Bromo-n-(2-fluoroethyl)benzo[d]thiazol-2-amine
CID 59283035
6-bromo-N-(2-fluoroethyl)benzo[d]thiazol-2-amine
CID 59283069
1-(5-Bromo-6-fluoro-benzothiazol-2-yl)-3-ethyl-urea
CID 59603072

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine (CID 63712462) is 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine is Brc1ccc2sc(NCC3CCOCC3)nc2c1.
What is the InChIKey of 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is IVFPYBCKSOFATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c14-10-1-2-12-11(7-10)16-13(18-12)15-8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16).
What are the key properties of 5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine?
5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 327.25 g/mol, XLogP of 3.90, 3 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-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 63712462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).