5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole

C24H30N4S — CID 135301685

IUPAC5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole
SMILESCc1cc(N2CCC3(CCN(C(C)c4ccc5sc(C)nc5c4)C3)C2)cc(C)n1
InChIInChI=1S/C24H30N4S/c1-16-11-21(12-17(2)25-16)28-10-8-24(15-28)7-9-27(14-24)18(3)20-5-6-23-22(13-20)26-19(4)29-23/h5-6,11-13,18H,7-10,14-15H2,1-4H3
InChIKeyZQCGYMDLNUAQOS-UHFFFAOYSA-N
MW406.60 g/mol
LogP5.28
Rot. Bonds3

About 5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole

5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole (PubChem CID 135301685) has the molecular formula C24H30N4S and a molecular weight of 406.60 g/mol. Its IUPAC name is 5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole
PubChem CID135301685
Molecular FormulaC24H30N4S
Molecular Weight406.60 g/mol
Exact Mass406.22
IUPAC Name5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole
SMILESCc1cc(N2CCC3(CCN(C(C)c4ccc5sc(C)nc5c4)C3)C2)cc(C)n1
InChIInChI=1S/C24H30N4S/c1-16-11-21(12-17(2)25-16)28-10-8-24(15-28)7-9-27(14-24)18(3)20-5-6-23-22(13-20)26-19(4)29-23/h5-6,11-13,18H,7-10,14-15H2,1-4H3
InChIKeyZQCGYMDLNUAQOS-UHFFFAOYSA-N
XLogP5.28
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole (CID 135301685) is 5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole is Cc1cc(N2CCC3(CCN(C(C)c4ccc5sc(C)nc5c4)C3)C2)cc(C)n1.
What is the InChIKey of 5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole?
The InChIKey is ZQCGYMDLNUAQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4S/c1-16-11-21(12-17(2)25-16)28-10-8-24(15-28)7-9-27(14-24)18(3)20-5-6-23-22(13-20)26-19(4)29-23/h5-6,11-13,18H,7-10,14-15H2,1-4H3.
What are the key properties of 5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole?
5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole has a molecular weight of 406.60 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[7-(2,6-dimethyl-4-pyridinyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 135301685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).