2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole

C16H21N3S — CID 102850626

IUPAC2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole
SMILESc1ccc2sc(N3CCCC4(CCCNC4)C3)nc2c1
InChIInChI=1S/C16H21N3S/c1-2-6-14-13(5-1)18-15(20-14)19-10-4-8-16(12-19)7-3-9-17-11-16/h1-2,5-6,17H,3-4,7-12H2
InChIKeyOQDSJNOEZZYZOJ-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.27
Rot. Bonds1

About 2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole

2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole (PubChem CID 102850626) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole
PubChem CID102850626
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole
SMILESc1ccc2sc(N3CCCC4(CCCNC4)C3)nc2c1
InChIInChI=1S/C16H21N3S/c1-2-6-14-13(5-1)18-15(20-14)19-10-4-8-16(12-19)7-3-9-17-11-16/h1-2,5-6,17H,3-4,7-12H2
InChIKeyOQDSJNOEZZYZOJ-UHFFFAOYSA-N
XLogP3.27
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,7-diazaspiro[4.4]nonan-2-yl)-1,3-benzothiazole
CID 112740355
2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole
CID 102850087
2-(1H-benzimidazol-2-yl)-2,8-diazaspiro[5.5]undecane
CID 102850634
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-([1,2,4]triazolo[1,5-a]pyridin-2-yl)-2,8-diazaspiro[5.5]undecane
CID 102850535
[1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 56744626
2-(2,7-diazaspiro[4.5]decan-7-yl)-1,3-thiazole
CID 122559168
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
(6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol
CID 98774609
2-pyrimidin-4-yl-2,8-diazaspiro[5.5]undecane
CID 102850610
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
(6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789026

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole (CID 102850626) is 2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole is c1ccc2sc(N3CCCC4(CCCNC4)C3)nc2c1.
What is the InChIKey of 2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole?
The InChIKey is OQDSJNOEZZYZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-2-6-14-13(5-1)18-15(20-14)19-10-4-8-16(12-19)7-3-9-17-11-16/h1-2,5-6,17H,3-4,7-12H2.
What are the key properties of 2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole?
2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole has a molecular weight of 287.43 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 102850626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).