2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one

C26H27N3O3S — CID 145064614

IUPAC2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1c(CCN2CCC3(CC2)CCN(c2snc4ccccc24)C3=O)ccc2c1COC2=O
InChIInChI=1S/C26H27N3O3S/c1-17-18(6-7-19-21(17)16-32-24(19)30)8-12-28-13-9-26(10-14-28)11-15-29(25(26)31)23-20-4-2-3-5-22(20)27-33-23/h2-7H,8-16H2,1H3
InChIKeyQBOBXWWGAARXOQ-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.34
Rot. Bonds4

About 2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one

2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 145064614) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID145064614
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1c(CCN2CCC3(CC2)CCN(c2snc4ccccc24)C3=O)ccc2c1COC2=O
InChIInChI=1S/C26H27N3O3S/c1-17-18(6-7-19-21(17)16-32-24(19)30)8-12-28-13-9-26(10-14-28)11-15-29(25(26)31)23-20-4-2-3-5-22(20)27-33-23/h2-7H,8-16H2,1H3
InChIKeyQBOBXWWGAARXOQ-UHFFFAOYSA-N
XLogP4.34
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one (CID 145064614) is 2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one is Cc1c(CCN2CCC3(CC2)CCN(c2snc4ccccc24)C3=O)ccc2c1COC2=O.
What is the InChIKey of 2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is QBOBXWWGAARXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17-18(6-7-19-21(17)16-32-24(19)30)8-12-28-13-9-26(10-14-28)11-15-29(25(26)31)23-20-4-2-3-5-22(20)27-33-23/h2-7H,8-16H2,1H3.
What are the key properties of 2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one?
2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 461.59 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 145064614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).