tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C24H31BrN4O3S — CID 164874988

IUPACtert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc2c(Br)cc(C(=O)NC3CCCC3)cc2s1
InChIInChI=1S/C24H31BrN4O3S/c1-24(2,3)32-23(31)28-12-16-8-9-17(13-28)29(16)22-27-20-18(25)10-14(11-19(20)33-22)21(30)26-15-6-4-5-7-15/h10-11,15-17H,4-9,12-13H2,1-3H3,(H,26,30)
InChIKeyQSKJPWUXWUTKGM-UHFFFAOYSA-N
MW535.51 g/mol
LogP5.32
Rot. Bonds3

About tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 164874988) has the molecular formula C24H31BrN4O3S and a molecular weight of 535.51 g/mol. Its IUPAC name is tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID164874988
Molecular FormulaC24H31BrN4O3S
Molecular Weight535.51 g/mol
Exact Mass534.13
IUPAC Nametert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc2c(Br)cc(C(=O)NC3CCCC3)cc2s1
InChIInChI=1S/C24H31BrN4O3S/c1-24(2,3)32-23(31)28-12-16-8-9-17(13-28)29(16)22-27-20-18(25)10-14(11-19(20)33-22)21(30)26-15-6-4-5-7-15/h10-11,15-17H,4-9,12-13H2,1-3H3,(H,26,30)
InChIKeyQSKJPWUXWUTKGM-UHFFFAOYSA-N
XLogP5.32
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 8-[6-(cyclopentylcarbamoyl)-7-methoxy-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164874946
N-cyclopentyl-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1,3-benzothiazole-5-carboxamide
CID 164874914
tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563684
tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
CID 172993569
tert-butyl 8-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170947615
N-cyclopentyl-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1,3-benzothiazole-5-carboxamide
CID 164874882
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 8-(3-chloroquinolin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 166485622
tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate
CID 167985035
tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate
CID 162517315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 164874988) is tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc2c(Br)cc(C(=O)NC3CCCC3)cc2s1.
What is the InChIKey of tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is QSKJPWUXWUTKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN4O3S/c1-24(2,3)32-23(31)28-12-16-8-9-17(13-28)29(16)22-27-20-18(25)10-14(11-19(20)33-22)21(30)26-15-6-4-5-7-15/h10-11,15-17H,4-9,12-13H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 535.51 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[4-bromo-6-(cyclopentylcarbamoyl)-1,3-benzothiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 164874988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).