6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide

C22H27N5O3 — CID 169189611

IUPAC6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCC[C@@H]1Oc2ccc(CN3CCN(c4ccc(C(=O)NC)cn4)CC3)cc2NC1=O
InChIInChI=1S/C22H27N5O3/c1-3-18-22(29)25-17-12-15(4-6-19(17)30-18)14-26-8-10-27(11-9-26)20-7-5-16(13-24-20)21(28)23-2/h4-7,12-13,18H,3,8-11,14H2,1-2H3,(H,23,28)(H,25,29)/t18-/m0/s1
InChIKeyJOIJXQXPIIDVNJ-SFHVURJKSA-N
MW409.49 g/mol
LogP1.87
Rot. Bonds5

About 6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide

6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide (PubChem CID 169189611) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
PubChem CID169189611
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCC[C@@H]1Oc2ccc(CN3CCN(c4ccc(C(=O)NC)cn4)CC3)cc2NC1=O
InChIInChI=1S/C22H27N5O3/c1-3-18-22(29)25-17-12-15(4-6-19(17)30-18)14-26-8-10-27(11-9-26)20-7-5-16(13-24-20)21(28)23-2/h4-7,12-13,18H,3,8-11,14H2,1-2H3,(H,23,28)(H,25,29)/t18-/m0/s1
InChIKeyJOIJXQXPIIDVNJ-SFHVURJKSA-N
XLogP1.87
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide with MolForge

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Related Compounds

5-[1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-N-methylpyridine-2-carboxamide
CID 169189769
5-[1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperidin-4-yl]-N-methylpyridine-2-carboxamide
CID 169189691
N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 58324370
N-methyl-5-[4-[[(2S)-3-oxo-2-propyl-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189750
N-methyl-5-[4-[(3-oxo-2-propyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189640
N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189638
N-methyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
CID 66716807
5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 169189566
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
CID 56712088
5-[5-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-N-methylpyridine-2-carboxamide
CID 169189610
N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide
CID 66717241
5-[4-[(2-ethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169189739

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide (CID 169189611) is 6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide is CC[C@@H]1Oc2ccc(CN3CCN(c4ccc(C(=O)NC)cn4)CC3)cc2NC1=O.
What is the InChIKey of 6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is JOIJXQXPIIDVNJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-3-18-22(29)25-17-12-15(4-6-19(17)30-18)14-26-8-10-27(11-9-26)20-7-5-16(13-24-20)21(28)23-2/h4-7,12-13,18H,3,8-11,14H2,1-2H3,(H,23,28)(H,25,29)/t18-/m0/s1.
What are the key properties of 6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 169189611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).