N-[(1R)-2-methyl-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]propyl]benzamide

C26H27N7O4S2 — CID 124631113

About N-[(1R)-2-methyl-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]propyl]benzamide

N-[(1R)-2-methyl-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]propyl]benzamide (PubChem CID 124631113) has the molecular formula C26H27N7O4S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is N-[(1R)-2-methyl-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]propyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-2-methyl-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]propyl]benzamide
• PubChem CID: 124631113
• Molecular Formula: C26H27N7O4S2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.16
• IUPAC Name: N-[(1R)-2-methyl-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]propyl]benzamide
• SMILES: Cc1ccc(-c2csc(NC(=O)CSc3nnc([C@H](NC(=O)c4ccccc4)C(C)C)n3C)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H27N7O4S2/c1-15(2)22(29-24(35)17-8-6-5-7-9-17)23-30-31-26(32(23)4)39-14-21(34)28-25-27-19(13-38-25)18-11-10-16(3)20(12-18)33(36)37/h5-13,15,22H,14H2,1-4H3,(H,29,35)(H,27,28,34)/t22-/m1/s1
• InChIKey: VBJBGWDFXOJJNR-JOCHJYFZSA-N
• XLogP: 5.01
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	5.01
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-[(1R)-2-methyl-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]propyl]benzamide?

The IUPAC name of N-[(1R)-2-methyl-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]propyl]benzamide (CID 124631113) is N-[(1R)-2-methyl-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]propyl]benzamide.

What is the SMILES notation for N-[(1R)-2-methyl-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]propyl]benzamide?

The canonical SMILES for N-[(1R)-2-methyl-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]propyl]benzamide is Cc1ccc(-c2csc(NC(=O)CSc3nnc([C@H](NC(=O)c4ccccc4)C(C)C)n3C)n2)cc1[N+](=O)[O-].

What is the InChIKey of N-[(1R)-2-methyl-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]propyl]benzamide?

The InChIKey is VBJBGWDFXOJJNR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27N7O4S2/c1-15(2)22(29-24(35)17-8-6-5-7-9-17)23-30-31-26(32(23)4)39-14-21(34)28-25-27-19(13-38-25)18-11-10-16(3)20(12-18)33(36)37/h5-13,15,22H,14H2,1-4H3,(H,29,35)(H,27,28,34)/t22-/m1/s1.

What are the key properties of N-[(1R)-2-methyl-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]propyl]benzamide?

N-[(1R)-2-methyl-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]propyl]benzamide has a molecular weight of 565.68 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-methyl-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]propyl]benzamide is sourced from PubChem (CID 124631113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).