1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

C22H31ClN6O2S — CID 58857986

About 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 58857986) has the molecular formula C22H31ClN6O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
• PubChem CID: 58857986
• Molecular Formula: C22H31ClN6O2S
• Molecular Weight: 479.05 g/mol
• Exact Mass: 478.19
• IUPAC Name: 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
• SMILES: [H]/N=c1\scc(CN2CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC2)n1C
• InChI: InChI=1S/C22H31ClN6O2S/c1-22(2,3)18(26-21(31)25-16-7-5-15(23)6-8-16)19(30)29-11-9-28(10-12-29)13-17-14-32-20(24)27(17)4/h5-8,14,18,24H,9-13H2,1-4H3,(H2,25,26,31)/b24-20-/t18-/m0/s1
• InChIKey: ZFDYULHPRGYNNE-FCFMXISVSA-N
• XLogP: 3.10
• TPSA: 93.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.05
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 58857986) is 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is [H]/N=c1\scc(CN2CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC2)n1C.

What is the InChIKey of 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The InChIKey is ZFDYULHPRGYNNE-FCFMXISVSA-N. The full InChI is InChI=1S/C22H31ClN6O2S/c1-22(2,3)18(26-21(31)25-16-7-5-15(23)6-8-16)19(30)29-11-9-28(10-12-29)13-17-14-32-20(24)27(17)4/h5-8,14,18,24H,9-13H2,1-4H3,(H2,25,26,31)/b24-20-/t18-/m0/s1.

What are the key properties of 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 479.05 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 58857986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).