2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid

C18H27N3O4 — CID 154913506

IUPAC2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid
SMILESCCC#CCN1CCC(CNC(=O)c2oc(C)nc2C)CC1.O=CO
InChIInChI=1S/C17H25N3O2.CH2O2/c1-4-5-6-9-20-10-7-15(8-11-20)12-18-17(21)16-13(2)19-14(3)22-16;2-1-3/h15H,4,7-12H2,1-3H3,(H,18,21);1H,(H,2,3)
InChIKeyILAWWVFFTYFUTC-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.85
Rot. Bonds4

About 2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid

2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid (PubChem CID 154913506) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid.

Molecular Properties

Compound Name2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid
PubChem CID154913506
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid
SMILESCCC#CCN1CCC(CNC(=O)c2oc(C)nc2C)CC1.O=CO
InChIInChI=1S/C17H25N3O2.CH2O2/c1-4-5-6-9-20-10-7-15(8-11-20)12-18-17(21)16-13(2)19-14(3)22-16;2-1-3/h15H,4,7-12H2,1-3H3,(H,18,21);1H,(H,2,3)
InChIKeyILAWWVFFTYFUTC-UHFFFAOYSA-N
XLogP1.85
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid?
The IUPAC name of 2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid (CID 154913506) is 2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid.
What is the SMILES notation for 2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid?
The canonical SMILES for 2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid is CCC#CCN1CCC(CNC(=O)c2oc(C)nc2C)CC1.O=CO.
What is the InChIKey of 2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid?
The InChIKey is ILAWWVFFTYFUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.CH2O2/c1-4-5-6-9-20-10-7-15(8-11-20)12-18-17(21)16-13(2)19-14(3)22-16;2-1-3/h15H,4,7-12H2,1-3H3,(H,18,21);1H,(H,2,3).
What are the key properties of 2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid?
2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid has a molecular weight of 349.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide;formic acid is sourced from PubChem (CID 154913506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).