3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide

C28H33N5O4 — CID 163676050

IUPAC3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide
SMILESCCCNC(=O)c1ccc2oc(=O)n(CC3=CCCC(c4ccc(OC5CCN(C)CC5)nn4)=C3)c2c1
InChIInChI=1S/C28H33N5O4/c1-3-13-29-27(34)21-7-9-25-24(17-21)33(28(35)37-25)18-19-5-4-6-20(16-19)23-8-10-26(31-30-23)36-22-11-14-32(2)15-12-22/h5,7-10,16-17,22H,3-4,6,11-15,18H2,1-2H3,(H,29,34)
InChIKeyJGUMDKROAUTYOY-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.80
Rot. Bonds8

About 3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide

3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide (PubChem CID 163676050) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide
PubChem CID163676050
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide
SMILESCCCNC(=O)c1ccc2oc(=O)n(CC3=CCCC(c4ccc(OC5CCN(C)CC5)nn4)=C3)c2c1
InChIInChI=1S/C28H33N5O4/c1-3-13-29-27(34)21-7-9-25-24(17-21)33(28(35)37-25)18-19-5-4-6-20(16-19)23-8-10-26(31-30-23)36-22-11-14-32(2)15-12-22/h5,7-10,16-17,22H,3-4,6,11-15,18H2,1-2H3,(H,29,34)
InChIKeyJGUMDKROAUTYOY-UHFFFAOYSA-N
XLogP3.80
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide (CID 163676050) is 3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide is CCCNC(=O)c1ccc2oc(=O)n(CC3=CCCC(c4ccc(OC5CCN(C)CC5)nn4)=C3)c2c1.
What is the InChIKey of 3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide?
The InChIKey is JGUMDKROAUTYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-3-13-29-27(34)21-7-9-25-24(17-21)33(28(35)37-25)18-19-5-4-6-20(16-19)23-8-10-26(31-30-23)36-22-11-14-32(2)15-12-22/h5,7-10,16-17,22H,3-4,6,11-15,18H2,1-2H3,(H,29,34).
What are the key properties of 3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide?
3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 163676050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).