7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole)

C41H51BrN6O2S3 — CID 159456886

IUPAC7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole)
SMILESBrc1cccc2ncsc12.CC(C)(C)OC(=O)N1CCCCC1.c1cc(N2CCCCC2)c2scnc2c1.c1cc(N2CCCCC2)c2scnc2c1
InChIInChI=1S/2C12H14N2S.C10H19NO2.C7H4BrNS/c2*1-2-7-14(8-3-1)11-6-4-5-10-12(11)15-9-13-10;1-10(2,3)13-9(12)11-7-5-4-6-8-11;8-5-2-1-3-6-7(5)10-4-9-6/h2*4-6,9H,1-3,7-8H2;4-8H2,1-3H3;1-4H
InChIKeyLUBXIXXFCNDRCC-UHFFFAOYSA-N
MW836.00 g/mol
LogP12.04
Rot. Bonds2

About 7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole)

7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole) (PubChem CID 159456886) has the molecular formula C41H51BrN6O2S3 and a molecular weight of 836.00 g/mol. Its IUPAC name is 7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole).

Molecular Properties

Compound Name7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole)
PubChem CID159456886
Molecular FormulaC41H51BrN6O2S3
Molecular Weight836.00 g/mol
Exact Mass834.24
IUPAC Name7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole)
SMILESBrc1cccc2ncsc12.CC(C)(C)OC(=O)N1CCCCC1.c1cc(N2CCCCC2)c2scnc2c1.c1cc(N2CCCCC2)c2scnc2c1
InChIInChI=1S/2C12H14N2S.C10H19NO2.C7H4BrNS/c2*1-2-7-14(8-3-1)11-6-4-5-10-12(11)15-9-13-10;1-10(2,3)13-9(12)11-7-5-4-6-8-11;8-5-2-1-3-6-7(5)10-4-9-6/h2*4-6,9H,1-3,7-8H2;4-8H2,1-3H3;1-4H
InChIKeyLUBXIXXFCNDRCC-UHFFFAOYSA-N
XLogP12.04
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.00
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 170163901
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tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
tert-butyl piperidine-1-carboxylate;pyridin-3-amine
CID 172593579
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 91527425
tert-butyl 4-(6-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230097
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole)?
The IUPAC name of 7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole) (CID 159456886) is 7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole).
What is the SMILES notation for 7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole)?
The canonical SMILES for 7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole) is Brc1cccc2ncsc12.CC(C)(C)OC(=O)N1CCCCC1.c1cc(N2CCCCC2)c2scnc2c1.c1cc(N2CCCCC2)c2scnc2c1.
What is the InChIKey of 7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole)?
The InChIKey is LUBXIXXFCNDRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14N2S.C10H19NO2.C7H4BrNS/c2*1-2-7-14(8-3-1)11-6-4-5-10-12(11)15-9-13-10;1-10(2,3)13-9(12)11-7-5-4-6-8-11;8-5-2-1-3-6-7(5)10-4-9-6/h2*4-6,9H,1-3,7-8H2;4-8H2,1-3H3;1-4H.
What are the key properties of 7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole)?
7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole) has a molecular weight of 836.00 g/mol, XLogP of 12.04, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole) is sourced from PubChem (CID 159456886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).