N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide

C22H19BrN8O4S2 — CID 44911246

About N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide

N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide (PubChem CID 44911246) has the molecular formula C22H19BrN8O4S2 and a molecular weight of 603.48 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 44911246
• Molecular Formula: C22H19BrN8O4S2
• Molecular Weight: 603.48 g/mol
• Exact Mass: 602.02
• IUPAC Name: N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
• SMILES: Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccc(Br)cc2)s1
• InChI: InChI=1S/C22H19BrN8O4S2/c1-12-3-4-14(9-17(12)31(34)35)20(33)24-10-18-27-29-22(30(18)16-7-5-15(23)6-8-16)36-11-19(32)25-21-28-26-13(2)37-21/h3-9H,10-11H2,1-2H3,(H,24,33)(H,25,28,32)
• InChIKey: YTZMTOCBZMDXGV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 157.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.48
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide (CID 44911246) is N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide is Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2ccc(Br)cc2)s1.

What is the InChIKey of N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

The InChIKey is YTZMTOCBZMDXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN8O4S2/c1-12-3-4-14(9-17(12)31(34)35)20(33)24-10-18-27-29-22(30(18)16-7-5-15(23)6-8-16)36-11-19(32)25-21-28-26-13(2)37-21/h3-9H,10-11H2,1-2H3,(H,24,33)(H,25,28,32).

What are the key properties of N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 603.48 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 44911246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).