N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide

C23H28N6O3S2 — CID 154455345

About N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide

N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 154455345) has the molecular formula C23H28N6O3S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 154455345
• Molecular Formula: C23H28N6O3S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc(CCc2ccc(NCC(N)=NN)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1
• InChI: InChI=1S/C23H28N6O3S2/c1-15(30)27-23-28-20(12-7-16-3-8-18(9-4-16)26-14-22(24)29-25)21(33-23)13-17-5-10-19(11-6-17)34(2,31)32/h3-6,8-11,26H,7,12-14,25H2,1-2H3,(H2,24,29)(H,27,28,30)
• InChIKey: FGTBJDOOPIRMFJ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 152.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 154455345) is N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CCc2ccc(NCC(N)=NN)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1.

What is the InChIKey of N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is FGTBJDOOPIRMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S2/c1-15(30)27-23-28-20(12-7-16-3-8-18(9-4-16)26-14-22(24)29-25)21(33-23)13-17-5-10-19(11-6-17)34(2,31)32/h3-6,8-11,26H,7,12-14,25H2,1-2H3,(H2,24,29)(H,27,28,30).

What are the key properties of N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 500.65 g/mol, XLogP of 2.52, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 154455345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).