3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide

C30H31ClN6O6 — CID 123967445

About 3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide

3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide (PubChem CID 123967445) has the molecular formula C30H31ClN6O6 and a molecular weight of 607.07 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide
• PubChem CID: 123967445
• Molecular Formula: C30H31ClN6O6
• Molecular Weight: 607.07 g/mol
• Exact Mass: 606.20
• IUPAC Name: 3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide
• SMILES: CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=NC(c2ccc(Cl)cc2)C(c2cnco2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C30H31ClN6O6/c1-30(2,3)43-22-12-18(21(38)13-24(32)39)6-9-20(22)28-35-26(17-4-7-19(31)8-5-17)27(23-14-33-16-42-23)37(28)29(41)36-11-10-34-25(40)15-36/h4-9,12,14,16,26-27H,10-11,13,15H2,1-3H3,(H2,32,39)(H,34,40)
• InChIKey: FSAOPDGKNIMPLY-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 160.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.07
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

The IUPAC name of 3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide (CID 123967445) is 3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide.

What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

The canonical SMILES for 3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide is CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=NC(c2ccc(Cl)cc2)C(c2cnco2)N1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

The InChIKey is FSAOPDGKNIMPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O6/c1-30(2,3)43-22-12-18(21(38)13-24(32)39)6-9-20(22)28-35-26(17-4-7-19(31)8-5-17)27(23-14-33-16-42-23)37(28)29(41)36-11-10-34-25(40)15-36/h4-9,12,14,16,26-27H,10-11,13,15H2,1-3H3,(H2,32,39)(H,34,40).

What are the key properties of 3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide has a molecular weight of 607.07 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide is sourced from PubChem (CID 123967445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).