N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide

C24H35BrN4O2S — CID 98396989

About N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide

N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide (PubChem CID 98396989) has the molecular formula C24H35BrN4O2S and a molecular weight of 523.54 g/mol. Its IUPAC name is N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide
• PubChem CID: 98396989
• Molecular Formula: C24H35BrN4O2S
• Molecular Weight: 523.54 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide
• SMILES: CCCCCCCCCC(=O)N[C@H](C(=O)Nc1nnc(-c2cccc(Br)c2)s1)[C@@H](C)CC
• InChI: InChI=1S/C24H35BrN4O2S/c1-4-6-7-8-9-10-11-15-20(30)26-21(17(3)5-2)22(31)27-24-29-28-23(32-24)18-13-12-14-19(25)16-18/h12-14,16-17,21H,4-11,15H2,1-3H3,(H,26,30)(H,27,29,31)/t17-,21-/m0/s1
• InChIKey: IVISPJKNNJWORQ-UWJYYQICSA-N
• XLogP: 6.58
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide?

The IUPAC name of N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide (CID 98396989) is N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide.

What is the SMILES notation for N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide?

The canonical SMILES for N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide is CCCCCCCCCC(=O)N[C@H](C(=O)Nc1nnc(-c2cccc(Br)c2)s1)[C@@H](C)CC.

What is the InChIKey of N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide?

The InChIKey is IVISPJKNNJWORQ-UWJYYQICSA-N. The full InChI is InChI=1S/C24H35BrN4O2S/c1-4-6-7-8-9-10-11-15-20(30)26-21(17(3)5-2)22(31)27-24-29-28-23(32-24)18-13-12-14-19(25)16-18/h12-14,16-17,21H,4-11,15H2,1-3H3,(H,26,30)(H,27,29,31)/t17-,21-/m0/s1.

What are the key properties of N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide?

N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide has a molecular weight of 523.54 g/mol, XLogP of 6.58, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide is sourced from PubChem (CID 98396989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).