tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C20H26BrN3O3S — CID 153381950

IUPACtert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(Br)c2sc(N3CC4CCCC(C3)N4C(=O)OC(C)(C)C)nc12
InChIInChI=1S/C20H26BrN3O3S/c1-20(2,3)27-19(25)24-12-6-5-7-13(24)11-23(10-12)18-22-16-15(26-4)9-8-14(21)17(16)28-18/h8-9,12-13H,5-7,10-11H2,1-4H3
InChIKeyZPDNMQGJPITAOF-UHFFFAOYSA-N
MW468.42 g/mol
LogP5.05
Rot. Bonds2

About tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 153381950) has the molecular formula C20H26BrN3O3S and a molecular weight of 468.42 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID153381950
Molecular FormulaC20H26BrN3O3S
Molecular Weight468.42 g/mol
Exact Mass467.09
IUPAC Nametert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(Br)c2sc(N3CC4CCCC(C3)N4C(=O)OC(C)(C)C)nc12
InChIInChI=1S/C20H26BrN3O3S/c1-20(2,3)27-19(25)24-12-6-5-7-13(24)11-23(10-12)18-22-16-15(26-4)9-8-14(21)17(16)28-18/h8-9,12-13H,5-7,10-11H2,1-4H3
InChIKeyZPDNMQGJPITAOF-UHFFFAOYSA-N
XLogP5.05
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 153381987
tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 153381928
tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 150970432
tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 153381934
tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174213978
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903711
tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396152
tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 150513592
tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396291
N-tert-butyl-1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 166606098
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3-[7-bromo-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 159504508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 153381950) is tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is COc1ccc(Br)c2sc(N3CC4CCCC(C3)N4C(=O)OC(C)(C)C)nc12.
What is the InChIKey of tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ZPDNMQGJPITAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O3S/c1-20(2,3)27-19(25)24-12-6-5-7-13(24)11-23(10-12)18-22-16-15(26-4)9-8-14(21)17(16)28-18/h8-9,12-13H,5-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 468.42 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 153381950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).