(2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C29H25IN6O2S — CID 137195454

About (2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 137195454) has the molecular formula C29H25IN6O2S and a molecular weight of 648.53 g/mol. Its IUPAC name is (2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 137195454
• Molecular Formula: C29H25IN6O2S
• Molecular Weight: 648.53 g/mol
• Exact Mass: 648.08
• IUPAC Name: (2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C[C@@H](Sc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1)C(=O)NN=Cc1c(O)ccc2ccccc12
• InChI: InChI=1S/C29H25IN6O2S/c1-19(28(38)34-32-17-25-24-10-6-5-7-20(24)11-16-26(25)37)39-29-35-33-27(36(29)23-8-3-2-4-9-23)18-31-22-14-12-21(30)13-15-22/h2-17,19,31,37H,18H2,1H3,(H,34,38)/t19-/m1/s1
• InChIKey: DLAJEMVZDDVCND-LJQANCHMSA-N
• XLogP: 5.97
• TPSA: 104.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 137195454) is (2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for (2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1)C(=O)NN=Cc1c(O)ccc2ccccc12.

What is the InChIKey of (2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is DLAJEMVZDDVCND-LJQANCHMSA-N. The full InChI is InChI=1S/C29H25IN6O2S/c1-19(28(38)34-32-17-25-24-10-6-5-7-20(24)11-16-26(25)37)39-29-35-33-27(36(29)23-8-3-2-4-9-23)18-31-22-14-12-21(30)13-15-22/h2-17,19,31,37H,18H2,1H3,(H,34,38)/t19-/m1/s1.

What are the key properties of (2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

(2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 648.53 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 137195454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).