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

C31H32ClN5O5S — CID 123736890

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

3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-thiophen-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide (PubChem CID 123736890) has the molecular formula C31H32ClN5O5S and a molecular weight of 622.15 g/mol. Its IUPAC name is 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-thiophen-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-thiophen-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide
• PubChem CID: 123736890
• Molecular Formula: C31H32ClN5O5S
• Molecular Weight: 622.15 g/mol
• Exact Mass: 621.18
• IUPAC Name: 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-thiophen-3-yl-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(c2ccsc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C31H32ClN5O5S/c1-31(2,3)42-24-14-19(23(38)15-25(33)39)6-9-22(24)29-35-27(20-10-13-43-17-20)28(18-4-7-21(32)8-5-18)37(29)30(41)36-12-11-34-26(40)16-36/h4-10,13-14,17,27-28H,11-12,15-16H2,1-3H3,(H2,33,39)(H,34,40)
• InChIKey: GNLKVAHRPVLGIR-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 134.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.15
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-thiophen-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide (CID 123736890) is 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-thiophen-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide.

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

The canonical SMILES for 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-thiophen-3-yl-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(c2ccsc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.

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

The InChIKey is GNLKVAHRPVLGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O5S/c1-31(2,3)42-24-14-19(23(38)15-25(33)39)6-9-22(24)29-35-27(20-10-13-43-17-20)28(18-4-7-21(32)8-5-18)37(29)30(41)36-12-11-34-26(40)16-36/h4-10,13-14,17,27-28H,11-12,15-16H2,1-3H3,(H2,33,39)(H,34,40).

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

3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-thiophen-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide has a molecular weight of 622.15 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-thiophen-3-yl-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide is sourced from PubChem (CID 123736890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).