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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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).