4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

C26H25ClN6O5S — CID 144970683

About 4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 144970683) has the molecular formula C26H25ClN6O5S and a molecular weight of 569.04 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• PubChem CID: 144970683
• Molecular Formula: C26H25ClN6O5S
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.13
• IUPAC Name: 4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• SMILES: CC(C)Oc1cc([N+](=O)[O-])ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccsn2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C26H25ClN6O5S/c1-15(2)38-21-13-18(33(36)37)7-8-19(21)25-29-23(16-3-5-17(27)6-4-16)24(20-9-12-39-30-20)32(25)26(35)31-11-10-28-22(34)14-31/h3-9,12-13,15,23-24H,10-11,14H2,1-2H3,(H,28,34)
• InChIKey: NBVUBOSTYKEVHC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 130.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The IUPAC name of 4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 144970683) is 4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

What is the SMILES notation for 4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The canonical SMILES for 4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is CC(C)Oc1cc([N+](=O)[O-])ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccsn2)N1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The InChIKey is NBVUBOSTYKEVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O5S/c1-15(2)38-21-13-18(33(36)37)7-8-19(21)25-29-23(16-3-5-17(27)6-4-16)24(20-9-12-39-30-20)32(25)26(35)31-11-10-28-22(34)14-31/h3-9,12-13,15,23-24H,10-11,14H2,1-2H3,(H,28,34).

What are the key properties of 4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 569.04 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 144970683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).