5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole

C17H23N3S — CID 135301811

IUPAC5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(C(C)N3CCC4(CCNC4)C3)ccc2s1
InChIInChI=1S/C17H23N3S/c1-12(20-8-6-17(11-20)5-7-18-10-17)14-3-4-16-15(9-14)19-13(2)21-16/h3-4,9,12,18H,5-8,10-11H2,1-2H3
InChIKeyNXHHQGPORADQNI-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.35
Rot. Bonds2

About 5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole

5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole (PubChem CID 135301811) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole
PubChem CID135301811
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(C(C)N3CCC4(CCNC4)C3)ccc2s1
InChIInChI=1S/C17H23N3S/c1-12(20-8-6-17(11-20)5-7-18-10-17)14-3-4-16-15(9-14)19-13(2)21-16/h3-4,9,12,18H,5-8,10-11H2,1-2H3
InChIKeyNXHHQGPORADQNI-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole (CID 135301811) is 5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole is Cc1nc2cc(C(C)N3CCC4(CCNC4)C3)ccc2s1.
What is the InChIKey of 5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole?
The InChIKey is NXHHQGPORADQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-12(20-8-6-17(11-20)5-7-18-10-17)14-3-4-16-15(9-14)19-13(2)21-16/h3-4,9,12,18H,5-8,10-11H2,1-2H3.
What are the key properties of 5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole?
5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole has a molecular weight of 301.46 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 135301811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).