4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile

C34H38N4O4S — CID 23857525

About 4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile

4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile (PubChem CID 23857525) has the molecular formula C34H38N4O4S and a molecular weight of 598.77 g/mol. Its IUPAC name is 4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
• PubChem CID: 23857525
• Molecular Formula: C34H38N4O4S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.26
• IUPAC Name: 4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
• SMILES: Cc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)N3CCNCC3)N(C(=O)C3CCCCC3)C2c2ccc(C#N)cc2)o1
• InChI: InChI=1S/C34H38N4O4S/c1-21-14-19-43-32(21)28-27(31(39)26-13-8-22(2)42-26)29(24-11-9-23(20-35)10-12-24)38(33(40)25-6-4-3-5-7-25)30(28)34(41)37-17-15-36-16-18-37/h8-14,19,25,27-30,36H,3-7,15-18H2,1-2H3
• InChIKey: VYAOMQCOYZFXPB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 106.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile?

The IUPAC name of 4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile (CID 23857525) is 4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile.

What is the SMILES notation for 4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile?

The canonical SMILES for 4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile is Cc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)N3CCNCC3)N(C(=O)C3CCCCC3)C2c2ccc(C#N)cc2)o1.

What is the InChIKey of 4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile?

The InChIKey is VYAOMQCOYZFXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4S/c1-21-14-19-43-32(21)28-27(31(39)26-13-8-22(2)42-26)29(24-11-9-23(20-35)10-12-24)38(33(40)25-6-4-3-5-7-25)30(28)34(41)37-17-15-36-16-18-37/h8-14,19,25,27-30,36H,3-7,15-18H2,1-2H3.

What are the key properties of 4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile?

4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile has a molecular weight of 598.77 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile is sourced from PubChem (CID 23857525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).