(2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C29H26N6OS — CID 51389017

About (2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 51389017) has the molecular formula C29H26N6OS and a molecular weight of 506.64 g/mol. Its IUPAC name is (2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 51389017
• Molecular Formula: C29H26N6OS
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.19
• IUPAC Name: (2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C[C@H](Sc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)C(=O)N/N=C\c1ccccc1
• InChI: InChI=1S/C29H26N6OS/c1-21(28(36)33-31-19-22-11-4-2-5-12-22)37-29-34-32-27(35(29)24-15-6-3-7-16-24)20-30-26-18-10-14-23-13-8-9-17-25(23)26/h2-19,21,30H,20H2,1H3,(H,33,36)/b31-19-/t21-/m0/s1
• InChIKey: KTPBXTMTHJXVMQ-FKLQAHIASA-N
• XLogP: 5.66
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 51389017) is (2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)C(=O)N/N=C\c1ccccc1.

What is the InChIKey of (2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is KTPBXTMTHJXVMQ-FKLQAHIASA-N. The full InChI is InChI=1S/C29H26N6OS/c1-21(28(36)33-31-19-22-11-4-2-5-12-22)37-29-34-32-27(35(29)24-15-6-3-7-16-24)20-30-26-18-10-14-23-13-8-9-17-25(23)26/h2-19,21,30H,20H2,1H3,(H,33,36)/b31-19-/t21-/m0/s1.

What are the key properties of (2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

(2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 506.64 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 51389017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).