5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane

C47H44N6O9 — CID 161344090

About 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane

5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane (PubChem CID 161344090) has the molecular formula C47H44N6O9 and a molecular weight of 836.90 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane
• PubChem CID: 161344090
• Molecular Formula: C47H44N6O9
• Molecular Weight: 836.90 g/mol
• Exact Mass: 836.32
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane
• SMILES: C.O=C(O)c1cc(-c2ccc3c(c2)OCO3)on1.[C-]#[N+]c1ccc(C2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)on3)CC2)cc1.[C-]#[N+]c1ccc(C2CCNCC2)cc1
• InChI: InChI=1S/C23H19N3O4.C12H14N2.C11H7NO5.CH4/c1-24-18-5-2-15(3-6-18)16-8-10-26(11-9-16)23(27)19-13-21(30-25-19)17-4-7-20-22(12-17)29-14-28-20;1-13-12-4-2-10(3-5-12)11-6-8-14-9-7-11;13-11(14)7-4-9(17-12-7)6-1-2-8-10(3-6)16-5-15-8;/h2-7,12-13,16H,8-11,14H2;2-5,11,14H,6-9H2;1-4H,5H2,(H,13,14);1H4
• InChIKey: VNBJJLACIRXKNV-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 167.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.90
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane (CID 161344090) is 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane is C.O=C(O)c1cc(-c2ccc3c(c2)OCO3)on1.[C-]#[N+]c1ccc(C2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)on3)CC2)cc1.[C-]#[N+]c1ccc(C2CCNCC2)cc1.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane?

The InChIKey is VNBJJLACIRXKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4.C12H14N2.C11H7NO5.CH4/c1-24-18-5-2-15(3-6-18)16-8-10-26(11-9-16)23(27)19-13-21(30-25-19)17-4-7-20-22(12-17)29-14-28-20;1-13-12-4-2-10(3-5-12)11-6-8-14-9-7-11;13-11(14)7-4-9(17-12-7)6-1-2-8-10(3-6)16-5-15-8;/h2-7,12-13,16H,8-11,14H2;2-5,11,14H,6-9H2;1-4H,5H2,(H,13,14);1H4.

What are the key properties of 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane?

5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane has a molecular weight of 836.90 g/mol, XLogP of 9.75, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane is sourced from PubChem (CID 161344090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).