6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C24H29N5O6S — CID 15982149

IUPAC6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
InChIInChI=1S/C24H29N5O6S/c1-36(32,33)18-3-5-20-19(12-18)29(23(31)15-35-20)11-10-28-8-6-16(7-9-28)25-13-17-2-4-21-24(26-17)27-22(30)14-34-21/h2-5,12,16,25H,6-11,13-15H2,1H3,(H,26,27,30)
InChIKeyZKUCQWGFICXSOS-UHFFFAOYSA-N
MW515.59 g/mol
LogP0.80
Rot. Bonds7

About 6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 15982149) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is 6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID15982149
Molecular FormulaC24H29N5O6S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
InChIInChI=1S/C24H29N5O6S/c1-36(32,33)18-3-5-20-19(12-18)29(23(31)15-35-20)11-10-28-8-6-16(7-9-28)25-13-17-2-4-21-24(26-17)27-22(30)14-34-21/h2-5,12,16,25H,6-11,13-15H2,1H3,(H,26,27,30)
InChIKeyZKUCQWGFICXSOS-UHFFFAOYSA-N
XLogP0.80
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 15982149) is 6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is CS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2.
What is the InChIKey of 6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is ZKUCQWGFICXSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-36(32,33)18-3-5-20-19(12-18)29(23(31)15-35-20)11-10-28-8-6-16(7-9-28)25-13-17-2-4-21-24(26-17)27-22(30)14-34-21/h2-5,12,16,25H,6-11,13-15H2,1H3,(H,26,27,30).
What are the key properties of 6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 515.59 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-(6-methylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 15982149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).