formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide

C22H26N4O4S — CID 154913189

IUPACformic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccccc1-c1ncc(CN2CCC(CNC(=O)c3ccon3)CC2)s1.O=CO
InChIInChI=1S/C21H24N4O2S.CH2O2/c1-15-4-2-3-5-18(15)21-23-13-17(28-21)14-25-9-6-16(7-10-25)12-22-20(26)19-8-11-27-24-19;2-1-3/h2-5,8,11,13,16H,6-7,9-10,12,14H2,1H3,(H,22,26);1H,(H,2,3)
InChIKeyGSHGUHBVHYWLTK-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.45
Rot. Bonds6

About formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide

formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 154913189) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Nameformic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
PubChem CID154913189
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Nameformic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccccc1-c1ncc(CN2CCC(CNC(=O)c3ccon3)CC2)s1.O=CO
InChIInChI=1S/C21H24N4O2S.CH2O2/c1-15-4-2-3-5-18(15)21-23-13-17(28-21)14-25-9-6-16(7-10-25)12-22-20(26)19-8-11-27-24-19;2-1-3/h2-5,8,11,13,16H,6-7,9-10,12,14H2,1H3,(H,22,26);1H,(H,2,3)
InChIKeyGSHGUHBVHYWLTK-UHFFFAOYSA-N
XLogP3.45
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide (CID 154913189) is formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide is Cc1ccccc1-c1ncc(CN2CCC(CNC(=O)c3ccon3)CC2)s1.O=CO.
What is the InChIKey of formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is GSHGUHBVHYWLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.CH2O2/c1-15-4-2-3-5-18(15)21-23-13-17(28-21)14-25-9-6-16(7-10-25)12-22-20(26)19-8-11-27-24-19;2-1-3/h2-5,8,11,13,16H,6-7,9-10,12,14H2,1H3,(H,22,26);1H,(H,2,3).
What are the key properties of formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide?
formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 154913189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).