N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C24H23N7O4S2 — CID 124583050

About N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 124583050) has the molecular formula C24H23N7O4S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 124583050
• Molecular Formula: C24H23N7O4S2
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.13
• IUPAC Name: N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: Cc1ccc(-c2csc(NC(=O)CSc3nnc([C@H](C)NC(=O)c4ccccc4)n3C)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H23N7O4S2/c1-14-9-10-17(11-19(14)31(34)35)18-12-36-23(26-18)27-20(32)13-37-24-29-28-21(30(24)3)15(2)25-22(33)16-7-5-4-6-8-16/h4-12,15H,13H2,1-3H3,(H,25,33)(H,26,27,32)/t15-/m0/s1
• InChIKey: WHJBIQRQVBQISE-HNNXBMFYSA-N
• XLogP: 4.38
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 124583050) is N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccc(-c2csc(NC(=O)CSc3nnc([C@H](C)NC(=O)c4ccccc4)n3C)n2)cc1[N+](=O)[O-].

What is the InChIKey of N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is WHJBIQRQVBQISE-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23N7O4S2/c1-14-9-10-17(11-19(14)31(34)35)18-12-36-23(26-18)27-20(32)13-37-24-29-28-21(30(24)3)15(2)25-22(33)16-7-5-4-6-8-16/h4-12,15H,13H2,1-3H3,(H,25,33)(H,26,27,32)/t15-/m0/s1.

What are the key properties of N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 537.63 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-methyl-5-[2-[[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 124583050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).