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

C17H23N3S — CID 102850087

IUPAC2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole
SMILESc1ccc2sc(CN3CCCC4(CCCNC4)C3)nc2c1
InChIInChI=1S/C17H23N3S/c1-2-6-15-14(5-1)19-16(21-15)11-20-10-4-8-17(13-20)7-3-9-18-12-17/h1-2,5-6,18H,3-4,7-13H2
InChIKeySMXXGEREDAVKFC-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.26
Rot. Bonds2

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

2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole (PubChem CID 102850087) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole
PubChem CID102850087
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole
SMILESc1ccc2sc(CN3CCCC4(CCCNC4)C3)nc2c1
InChIInChI=1S/C17H23N3S/c1-2-6-15-14(5-1)19-16(21-15)11-20-10-4-8-17(13-20)7-3-9-18-12-17/h1-2,5-6,18H,3-4,7-13H2
InChIKeySMXXGEREDAVKFC-UHFFFAOYSA-N
XLogP3.26
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole
CID 102850626
2-(1,3-benzothiazol-2-yl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569488
2-[(6-methoxy-3-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849320
2-[(2,5-dimethylthiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849258
2-(2,7-diazaspiro[4.4]nonan-2-yl)-1,3-benzothiazole
CID 112740355
N-benzyl-5-[[(5R)-2,7-diazaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine
CID 95203310
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol
CID 103982930
2-(1,3-benzothiazol-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone
CID 116568641
2-(1H-benzimidazol-2-yl)-2,8-diazaspiro[5.5]undecane
CID 102850634
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2701734
6-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole
CID 102850313

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole (CID 102850087) is 2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole is c1ccc2sc(CN3CCCC4(CCCNC4)C3)nc2c1.
What is the InChIKey of 2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole?
The InChIKey is SMXXGEREDAVKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-6-15-14(5-1)19-16(21-15)11-20-10-4-8-17(13-20)7-3-9-18-12-17/h1-2,5-6,18H,3-4,7-13H2.
What are the key properties of 2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole?
2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole has a molecular weight of 301.46 g/mol, XLogP of 3.26, 2 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-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 102850087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).