tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C18H20BrF2N3O3S — CID 150970432

IUPACtert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(Br)ccc(OC(F)F)c3s1)C2
InChIInChI=1S/C18H20BrF2N3O3S/c1-18(2,3)27-17(25)24-9-6-10(24)8-23(7-9)16-22-13-11(19)4-5-12(14(13)28-16)26-15(20)21/h4-5,9-10,15H,6-8H2,1-3H3
InChIKeyLNZNQTJXSHQVSM-UHFFFAOYSA-N
MW476.34 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 150970432) has the molecular formula C18H20BrF2N3O3S and a molecular weight of 476.34 g/mol. Its IUPAC name is tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID150970432
Molecular FormulaC18H20BrF2N3O3S
Molecular Weight476.34 g/mol
Exact Mass475.04
IUPAC Nametert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(Br)ccc(OC(F)F)c3s1)C2
InChIInChI=1S/C18H20BrF2N3O3S/c1-18(2,3)27-17(25)24-9-6-10(24)8-23(7-9)16-22-13-11(19)4-5-12(14(13)28-16)26-15(20)21/h4-5,9-10,15H,6-8H2,1-3H3
InChIKeyLNZNQTJXSHQVSM-UHFFFAOYSA-N
XLogP4.86
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 153381987
tert-butyl 3-(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 153381950
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-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498
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
tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 175586826
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-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 153381932
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 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 150970432) is tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(Br)ccc(OC(F)F)c3s1)C2.
What is the InChIKey of tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is LNZNQTJXSHQVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF2N3O3S/c1-18(2,3)27-17(25)24-9-6-10(24)8-23(7-9)16-22-13-11(19)4-5-12(14(13)28-16)26-15(20)21/h4-5,9-10,15H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 476.34 g/mol, XLogP of 4.86, 3 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-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 150970432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).