(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide

C25H30N6O4 — CID 23863342

About (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23863342) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23863342
• Molecular Formula: C25H30N6O4
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.23
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide
• SMILES: C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1N=[N+]=[N-])C(=O)NN1CCCC1
• InChI: InChI=1S/C25H30N6O4/c1-18-25(24(33)29-31-13-4-5-14-31,17-20-7-2-3-8-22(20)28-30-26)27-23(35-18)19-9-11-21(12-10-19)34-16-6-15-32/h2-3,7-12,18,32H,4-6,13-17H2,1H3,(H,29,33)/t18-,25-/m0/s1
• InChIKey: RUTDRSFTPIXGLP-BVZFJXPGSA-N
• XLogP: 3.66
• TPSA: 132.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide (CID 23863342) is (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide is C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1N=[N+]=[N-])C(=O)NN1CCCC1.

What is the InChIKey of (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The InChIKey is RUTDRSFTPIXGLP-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-18-25(24(33)29-31-13-4-5-14-31,17-20-7-2-3-8-22(20)28-30-26)27-23(35-18)19-9-11-21(12-10-19)34-16-6-15-32/h2-3,7-12,18,32H,4-6,13-17H2,1H3,(H,29,33)/t18-,25-/m0/s1.

What are the key properties of (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide?

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23863342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).