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

C25H31N5O6S — CID 15982150

IUPAC6-[[[1-[2-(6-ethylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
InChIInChI=1S/C25H31N5O6S/c1-2-37(33,34)19-4-6-21-20(13-19)30(24(32)16-36-21)12-11-29-9-7-17(8-10-29)26-14-18-3-5-22-25(27-18)28-23(31)15-35-22/h3-6,13,17,26H,2,7-12,14-16H2,1H3,(H,27,28,31)
InChIKeyRHKBXXBUIGYJKK-UHFFFAOYSA-N
MW529.62 g/mol
LogP1.19
Rot. Bonds8

About 6-[[[1-[2-(6-ethylsulfonyl-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-ethylsulfonyl-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 15982150) has the molecular formula C25H31N5O6S and a molecular weight of 529.62 g/mol. Its IUPAC name is 6-[[[1-[2-(6-ethylsulfonyl-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-ethylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID15982150
Molecular FormulaC25H31N5O6S
Molecular Weight529.62 g/mol
Exact Mass529.20
IUPAC Name6-[[[1-[2-(6-ethylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
InChIInChI=1S/C25H31N5O6S/c1-2-37(33,34)19-4-6-21-20(13-19)30(24(32)16-36-21)12-11-29-9-7-17(8-10-29)26-14-18-3-5-22-25(27-18)28-23(31)15-35-22/h3-6,13,17,26H,2,7-12,14-16H2,1H3,(H,27,28,31)
InChIKeyRHKBXXBUIGYJKK-UHFFFAOYSA-N
XLogP1.19
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[[1-[2-(6-ethylsulfonyl-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

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-(6-ethylsulfonyl-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-ethylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 15982150) is 6-[[[1-[2-(6-ethylsulfonyl-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-ethylsulfonyl-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-ethylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is CCS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2.
What is the InChIKey of 6-[[[1-[2-(6-ethylsulfonyl-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 RHKBXXBUIGYJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6S/c1-2-37(33,34)19-4-6-21-20(13-19)30(24(32)16-36-21)12-11-29-9-7-17(8-10-29)26-14-18-3-5-22-25(27-18)28-23(31)15-35-22/h3-6,13,17,26H,2,7-12,14-16H2,1H3,(H,27,28,31).
What are the key properties of 6-[[[1-[2-(6-ethylsulfonyl-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-ethylsulfonyl-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 529.62 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-(6-ethylsulfonyl-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 15982150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).