N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide

C35H51N5O2S — CID 87995536

About N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide

N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide (PubChem CID 87995536) has the molecular formula C35H51N5O2S and a molecular weight of 605.89 g/mol. Its IUPAC name is N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide
• PubChem CID: 87995536
• Molecular Formula: C35H51N5O2S
• Molecular Weight: 605.89 g/mol
• Exact Mass: 605.38
• IUPAC Name: N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc2c(CCN3CCN(C(C=O)N4CCCC4)CC3)c(-c3cc(C)cc(C)c3)[nH]c2s1
• InChI: InChI=1S/C35H51N5O2S/c1-5-7-12-40(13-8-6-2)35(42)31-24-30-29(33(36-34(30)43-31)28-22-26(3)21-27(4)23-28)11-16-37-17-19-39(20-18-37)32(25-41)38-14-9-10-15-38/h21-25,32,36H,5-20H2,1-4H3
• InChIKey: SZHAACXTTDBODT-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.89
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide?

The IUPAC name of N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide (CID 87995536) is N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide.

What is the SMILES notation for N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide?

The canonical SMILES for N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide is CCCCN(CCCC)C(=O)c1cc2c(CCN3CCN(C(C=O)N4CCCC4)CC3)c(-c3cc(C)cc(C)c3)[nH]c2s1.

What is the InChIKey of N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide?

The InChIKey is SZHAACXTTDBODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O2S/c1-5-7-12-40(13-8-6-2)35(42)31-24-30-29(33(36-34(30)43-31)28-22-26(3)21-27(4)23-28)11-16-37-17-19-39(20-18-37)32(25-41)38-14-9-10-15-38/h21-25,32,36H,5-20H2,1-4H3.

What are the key properties of N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide?

N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide has a molecular weight of 605.89 g/mol, XLogP of 6.34, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxamide is sourced from PubChem (CID 87995536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).