6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole

C16H18N4S — CID 118051531

IUPAC6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole
SMILESc1nc2ccc(C3=N[C@]4(CC5CCC4CC5)NN3)cc2s1
InChIInChI=1S/C16H18N4S/c1-4-12-5-2-10(1)8-16(12)18-15(19-20-16)11-3-6-13-14(7-11)21-9-17-13/h3,6-7,9-10,12,20H,1-2,4-5,8H2,(H,18,19)/t10?,12?,16-/m1/s1
InChIKeyNCUHSCRGUNZOOS-GURQAQJRSA-N
MW298.41 g/mol
LogP3.06
Rot. Bonds1

About 6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole

6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole (PubChem CID 118051531) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is 6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole
PubChem CID118051531
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC Name6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole
SMILESc1nc2ccc(C3=N[C@]4(CC5CCC4CC5)NN3)cc2s1
InChIInChI=1S/C16H18N4S/c1-4-12-5-2-10(1)8-16(12)18-15(19-20-16)11-3-6-13-14(7-11)21-9-17-13/h3,6-7,9-10,12,20H,1-2,4-5,8H2,(H,18,19)/t10?,12?,16-/m1/s1
InChIKeyNCUHSCRGUNZOOS-GURQAQJRSA-N
XLogP3.06
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole?
The IUPAC name of 6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole (CID 118051531) is 6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole is c1nc2ccc(C3=N[C@]4(CC5CCC4CC5)NN3)cc2s1.
What is the InChIKey of 6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole?
The InChIKey is NCUHSCRGUNZOOS-GURQAQJRSA-N. The full InChI is InChI=1S/C16H18N4S/c1-4-12-5-2-10(1)8-16(12)18-15(19-20-16)11-3-6-13-14(7-11)21-9-17-13/h3,6-7,9-10,12,20H,1-2,4-5,8H2,(H,18,19)/t10?,12?,16-/m1/s1.
What are the key properties of 6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole?
6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole has a molecular weight of 298.41 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 118051531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).