N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine

C29H32ClN3O2S — CID 11306964

About N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine

N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine (PubChem CID 11306964) has the molecular formula C29H32ClN3O2S and a molecular weight of 522.11 g/mol. Its IUPAC name is N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine.

Molecular Properties

• Compound Name: N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine
• PubChem CID: 11306964
• Molecular Formula: C29H32ClN3O2S
• Molecular Weight: 522.11 g/mol
• Exact Mass: 521.19
• IUPAC Name: N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine
• SMILES: COC[C@@H]1N=C(/C=C/c2ccc(N(Cc3ccccc3)C(C)C)nc2Cl)O[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C29H32ClN3O2S/c1-20(2)33(18-21-8-6-5-7-9-21)26-16-12-23(29(30)32-26)13-17-27-31-25(19-34-3)28(35-27)22-10-14-24(36-4)15-11-22/h5-17,20,25,28H,18-19H2,1-4H3/b17-13+/t25-,28-/m0/s1
• InChIKey: UDFGREFTYWZCQH-JZJUBISDSA-N
• XLogP: 7.07
• TPSA: 46.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.11
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine?

The IUPAC name of N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine (CID 11306964) is N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine.

What is the SMILES notation for N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine?

The canonical SMILES for N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine is COC[C@@H]1N=C(/C=C/c2ccc(N(Cc3ccccc3)C(C)C)nc2Cl)O[C@H]1c1ccc(SC)cc1.

What is the InChIKey of N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine?

The InChIKey is UDFGREFTYWZCQH-JZJUBISDSA-N. The full InChI is InChI=1S/C29H32ClN3O2S/c1-20(2)33(18-21-8-6-5-7-9-21)26-16-12-23(29(30)32-26)13-17-27-31-25(19-34-3)28(35-27)22-10-14-24(36-4)15-11-22/h5-17,20,25,28H,18-19H2,1-4H3/b17-13+/t25-,28-/m0/s1.

What are the key properties of N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine?

N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine has a molecular weight of 522.11 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 11306964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).