4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine

C29H31N5O2S — CID 176963622

About 4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine

4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine (PubChem CID 176963622) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is 4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine
• PubChem CID: 176963622
• Molecular Formula: C29H31N5O2S
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.22
• IUPAC Name: 4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine
• SMILES: C=C(C)S/C(=C(\C)Oc1ccc(-c2coc(C)n2)c2ccccc12)c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C29H31N5O2S/c1-18(2)37-28(25-13-15-31-29(34-25)33-21-8-7-14-30-16-21)19(3)36-27-12-11-23(26-17-35-20(4)32-26)22-9-5-6-10-24(22)27/h5-6,9-13,15,17,21,30H,1,7-8,14,16H2,2-4H3,(H,31,33,34)/b28-19+
• InChIKey: XVCVCJYYAPHGGA-TURZUDJPSA-N
• XLogP: 6.79
• TPSA: 85.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine?

The IUPAC name of 4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine (CID 176963622) is 4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine.

What is the SMILES notation for 4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine?

The canonical SMILES for 4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine is C=C(C)S/C(=C(\C)Oc1ccc(-c2coc(C)n2)c2ccccc12)c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of 4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine?

The InChIKey is XVCVCJYYAPHGGA-TURZUDJPSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-18(2)37-28(25-13-15-31-29(34-25)33-21-8-7-14-30-16-21)19(3)36-27-12-11-23(26-17-35-20(4)32-26)22-9-5-6-10-24(22)27/h5-6,9-13,15,17,21,30H,1,7-8,14,16H2,2-4H3,(H,31,33,34)/b28-19+.

What are the key properties of 4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine?

4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine has a molecular weight of 513.67 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 176963622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).