N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine

C22H20ClN7O2S — CID 23491059

About N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine

N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine (PubChem CID 23491059) has the molecular formula C22H20ClN7O2S and a molecular weight of 481.97 g/mol. Its IUPAC name is N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
• PubChem CID: 23491059
• Molecular Formula: C22H20ClN7O2S
• Molecular Weight: 481.97 g/mol
• Exact Mass: 481.11
• IUPAC Name: N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
• SMILES: Cc1cccc2sc(Nc3ncnc(N4CCN(c5cccc(Cl)c5)CC4)c3[N+](=O)[O-])nc12
• InChI: InChI=1S/C22H20ClN7O2S/c1-14-4-2-7-17-18(14)26-22(33-17)27-20-19(30(31)32)21(25-13-24-20)29-10-8-28(9-11-29)16-6-3-5-15(23)12-16/h2-7,12-13H,8-11H2,1H3,(H,24,25,26,27)
• InChIKey: HMMWFDXTKKOCCD-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 100.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.97
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine?

The IUPAC name of N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine (CID 23491059) is N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine is Cc1cccc2sc(Nc3ncnc(N4CCN(c5cccc(Cl)c5)CC4)c3[N+](=O)[O-])nc12.

What is the InChIKey of N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine?

The InChIKey is HMMWFDXTKKOCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2S/c1-14-4-2-7-17-18(14)26-22(33-17)27-20-19(30(31)32)21(25-13-24-20)29-10-8-28(9-11-29)16-6-3-5-15(23)12-16/h2-7,12-13H,8-11H2,1H3,(H,24,25,26,27).

What are the key properties of N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine?

N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine has a molecular weight of 481.97 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 23491059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).