2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide

C22H27N5O6S — CID 90592635

IUPAC2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)C1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2CCOC)CC1
InChIInChI=1S/C22H27N5O6S/c1-23-19(28)14-34(31,32)15-6-9-25(10-7-15)22(30)17-13-16-20(26(17)11-12-33-2)24-18-5-3-4-8-27(18)21(16)29/h3-5,8,13,15H,6-7,9-12,14H2,1-2H3,(H,23,28)
InChIKeyLIQUFKGFLQAFQX-UHFFFAOYSA-N
MW489.55 g/mol
LogP0.06
Rot. Bonds7

About 2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide

2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide (PubChem CID 90592635) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide
PubChem CID90592635
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC Name2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)C1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2CCOC)CC1
InChIInChI=1S/C22H27N5O6S/c1-23-19(28)14-34(31,32)15-6-9-25(10-7-15)22(30)17-13-16-20(26(17)11-12-33-2)24-18-5-3-4-8-27(18)21(16)29/h3-5,8,13,15H,6-7,9-12,14H2,1-2H3,(H,23,28)
InChIKeyLIQUFKGFLQAFQX-UHFFFAOYSA-N
XLogP0.06
TPSA132.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide?
The IUPAC name of 2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide (CID 90592635) is 2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide.
What is the SMILES notation for 2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide?
The canonical SMILES for 2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide is CNC(=O)CS(=O)(=O)C1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2CCOC)CC1.
What is the InChIKey of 2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide?
The InChIKey is LIQUFKGFLQAFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-23-19(28)14-34(31,32)15-6-9-25(10-7-15)22(30)17-13-16-20(26(17)11-12-33-2)24-18-5-3-4-8-27(18)21(16)29/h3-5,8,13,15H,6-7,9-12,14H2,1-2H3,(H,23,28).
What are the key properties of 2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide?
2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide has a molecular weight of 489.55 g/mol, XLogP of 0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(2-methoxyethyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]piperidin-4-yl]sulfonyl-N-methylacetamide is sourced from PubChem (CID 90592635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).