[4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone

C34H41N3O3S2 — CID 23851440

About [4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone

[4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone (PubChem CID 23851440) has the molecular formula C34H41N3O3S2 and a molecular weight of 603.85 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone.

Molecular Properties

• Compound Name: [4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone
• PubChem CID: 23851440
• Molecular Formula: C34H41N3O3S2
• Molecular Weight: 603.85 g/mol
• Exact Mass: 603.26
• IUPAC Name: [4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone
• SMILES: Cc1ccsc1C1C(C(=O)c2cccs2)C(c2ccc(C(C)(C)C)cc2)C(C(=O)N2CCNCC2)N1C(=O)C1CCC1
• InChI: InChI=1S/C34H41N3O3S2/c1-21-14-20-42-31(21)28-27(30(38)25-9-6-19-41-25)26(22-10-12-24(13-11-22)34(2,3)4)29(33(40)36-17-15-35-16-18-36)37(28)32(39)23-7-5-8-23/h6,9-14,19-20,23,26-29,35H,5,7-8,15-18H2,1-4H3
• InChIKey: LQFMXOZPXXAJCA-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.85
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone?

The IUPAC name of [4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone (CID 23851440) is [4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone.

What is the SMILES notation for [4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone?

The canonical SMILES for [4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone is Cc1ccsc1C1C(C(=O)c2cccs2)C(c2ccc(C(C)(C)C)cc2)C(C(=O)N2CCNCC2)N1C(=O)C1CCC1.

What is the InChIKey of [4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone?

The InChIKey is LQFMXOZPXXAJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O3S2/c1-21-14-20-42-31(21)28-27(30(38)25-9-6-19-41-25)26(22-10-12-24(13-11-22)34(2,3)4)29(33(40)36-17-15-35-16-18-36)37(28)32(39)23-7-5-8-23/h6,9-14,19-20,23,26-29,35H,5,7-8,15-18H2,1-4H3.

What are the key properties of [4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone?

[4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone has a molecular weight of 603.85 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 23851440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).