5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

C28H31N5O2S — CID 163607583

About 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 163607583) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
• PubChem CID: 163607583
• Molecular Formula: C28H31N5O2S
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.22
• IUPAC Name: 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
• SMILES: C/C=S(\c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNC)cc4)no3)n2)cc1)C1CCOCC1
• InChI: InChI=1S/C28H31N5O2S/c1-3-36(23-12-14-34-15-13-23)22-10-8-21(9-11-22)25-18-31-28(29)27(32-25)26-16-24(33-35-26)20-6-4-19(5-7-20)17-30-2/h3-11,16,18,23,30H,12-15,17H2,1-2H3,(H2,29,31)
• InChIKey: HDCGIXIPZLOTPS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 99.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The IUPAC name of 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 163607583) is 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

What is the SMILES notation for 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The canonical SMILES for 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is C/C=S(\c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNC)cc4)no3)n2)cc1)C1CCOCC1.

What is the InChIKey of 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The InChIKey is HDCGIXIPZLOTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-3-36(23-12-14-34-15-13-23)22-10-8-21(9-11-22)25-18-31-28(29)27(32-25)26-16-24(33-35-26)20-6-4-19(5-7-20)17-30-2/h3-11,16,18,23,30H,12-15,17H2,1-2H3,(H2,29,31).

What are the key properties of 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 501.66 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 163607583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).