[4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone

C16H18BrN3O3S — CID 155981583

IUPAC[4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(C1CN(c2nc3ccc(Br)cc3s2)CCO1)N1CCOCC1
InChIInChI=1S/C16H18BrN3O3S/c17-11-1-2-12-14(9-11)24-16(18-12)20-5-8-23-13(10-20)15(21)19-3-6-22-7-4-19/h1-2,9,13H,3-8,10H2
InChIKeyAYKPUEMQJQSNCD-UHFFFAOYSA-N
MW412.31 g/mol
LogP2.12
Rot. Bonds2

About [4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone

[4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone (PubChem CID 155981583) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is [4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone
PubChem CID155981583
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC Name[4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(C1CN(c2nc3ccc(Br)cc3s2)CCO1)N1CCOCC1
InChIInChI=1S/C16H18BrN3O3S/c17-11-1-2-12-14(9-11)24-16(18-12)20-5-8-23-13(10-20)15(21)19-3-6-22-7-4-19/h1-2,9,13H,3-8,10H2
InChIKeyAYKPUEMQJQSNCD-UHFFFAOYSA-N
XLogP2.12
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(6-bromo-1,3-benzothiazol-2-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 165435612
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone
CID 155981539
[4-(1,3-benzothiazol-2-yl)morpholin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 163346253
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 90611663
4-(6-chloro-1,3-benzothiazol-2-yl)-N-methylmorpholine-2-carboxamide
CID 166602787
1-(6-bromo-1,3-benzothiazol-2-yl)azetidin-3-ol
CID 66906067
N-cyclopropyl-4-(6-fluoro-1,3-benzothiazol-2-yl)morpholine-2-carboxamide
CID 155981171
morpholin-4-yl-[(2R)-4-pyrimidin-5-ylmorpholin-2-yl]methanone
CID 95841040
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 44917313
[4-(6-methoxyquinolin-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone
CID 163346353
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587315
6-bromo-2-piperazin-1-yl-1,3-benzothiazole
CID 42281675

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone (CID 155981583) is [4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone is O=C(C1CN(c2nc3ccc(Br)cc3s2)CCO1)N1CCOCC1.
What is the InChIKey of [4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is AYKPUEMQJQSNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c17-11-1-2-12-14(9-11)24-16(18-12)20-5-8-23-13(10-20)15(21)19-3-6-22-7-4-19/h1-2,9,13H,3-8,10H2.
What are the key properties of [4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone?
[4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 412.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-1,3-benzothiazol-2-yl)morpholin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155981583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).