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

C26H30BrN3O3S — CID 153381987

IUPACtert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3c(Br)ccc(OCc4ccccc4)c3s1)C2
InChIInChI=1S/C26H30BrN3O3S/c1-26(2,3)33-25(31)30-18-10-7-11-19(30)15-29(14-18)24-28-22-20(27)12-13-21(23(22)34-24)32-16-17-8-5-4-6-9-17/h4-6,8-9,12-13,18-19H,7,10-11,14-16H2,1-3H3
InChIKeyLDPZTJQIGPNCMM-UHFFFAOYSA-N
MW544.52 g/mol
LogP6.62
Rot. Bonds4

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

tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 153381987) has the molecular formula C26H30BrN3O3S and a molecular weight of 544.52 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID153381987
Molecular FormulaC26H30BrN3O3S
Molecular Weight544.52 g/mol
Exact Mass543.12
IUPAC Nametert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3c(Br)ccc(OCc4ccccc4)c3s1)C2
InChIInChI=1S/C26H30BrN3O3S/c1-26(2,3)33-25(31)30-18-10-7-11-19(30)15-29(14-18)24-28-22-20(27)12-13-21(23(22)34-24)32-16-17-8-5-4-6-9-17/h4-6,8-9,12-13,18-19H,7,10-11,14-16H2,1-3H3
InChIKeyLDPZTJQIGPNCMM-UHFFFAOYSA-N
XLogP6.62
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.52
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 153381950
4-bromo-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-phenylmethoxy-1,3-benzothiazole
CID 153381924
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-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-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396302
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 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 151455346
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 (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174213978
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 4-bromo-7-phenylmethoxyindole-1-carboxylate
CID 171703218
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 153381987) is tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3c(Br)ccc(OCc4ccccc4)c3s1)C2.
What is the InChIKey of tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is LDPZTJQIGPNCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O3S/c1-26(2,3)33-25(31)30-18-10-7-11-19(30)15-29(14-18)24-28-22-20(27)12-13-21(23(22)34-24)32-16-17-8-5-4-6-9-17/h4-6,8-9,12-13,18-19H,7,10-11,14-16H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 544.52 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 153381987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).