N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide

C27H27ClN6O2S — CID 22353385

About N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22353385) has the molecular formula C27H27ClN6O2S and a molecular weight of 535.07 g/mol. Its IUPAC name is N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 22353385
• Molecular Formula: C27H27ClN6O2S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.16
• IUPAC Name: N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1cc(N2CCN(C(=O)c3cc4ccccc4s3)CC2)nc(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C27H27ClN6O2S/c1-18(35)29-10-11-30-24-17-25(32-26(31-24)19-6-8-21(28)9-7-19)33-12-14-34(15-13-33)27(36)23-16-20-4-2-3-5-22(20)37-23/h2-9,16-17H,10-15H2,1H3,(H,29,35)(H,30,31,32)
• InChIKey: UIBNRAKGSJBYPQ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide (CID 22353385) is N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)c3cc4ccccc4s3)CC2)nc(-c2ccc(Cl)cc2)n1.

What is the InChIKey of N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is UIBNRAKGSJBYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O2S/c1-18(35)29-10-11-30-24-17-25(32-26(31-24)19-6-8-21(28)9-7-19)33-12-14-34(15-13-33)27(36)23-16-20-4-2-3-5-22(20)37-23/h2-9,16-17H,10-15H2,1H3,(H,29,35)(H,30,31,32).

What are the key properties of N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 535.07 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22353385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).