N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide

C27H33N5O4S — CID 144628483

About N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide

N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide (PubChem CID 144628483) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
• PubChem CID: 144628483
• Molecular Formula: C27H33N5O4S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.23
• IUPAC Name: N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
• SMILES: CC(=O)N(C)c1cc(-c2cn(C)c(=O)c3cc(CN4CCN(C(=O)C(C)CC=O)C[C@H]4C)sc23)ccn1
• InChI: InChI=1S/C27H33N5O4S/c1-17(7-11-33)26(35)32-10-9-31(18(2)14-32)15-21-13-22-25(37-21)23(16-29(4)27(22)36)20-6-8-28-24(12-20)30(5)19(3)34/h6,8,11-13,16-18H,7,9-10,14-15H2,1-5H3/t17?,18-/m1/s1
• InChIKey: ZZGJMJLFFFJWFY-QRWMCTBCSA-N
• XLogP: 2.90
• TPSA: 95.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?

The IUPAC name of N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide (CID 144628483) is N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?

The canonical SMILES for N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide is CC(=O)N(C)c1cc(-c2cn(C)c(=O)c3cc(CN4CCN(C(=O)C(C)CC=O)C[C@H]4C)sc23)ccn1.

What is the InChIKey of N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?

The InChIKey is ZZGJMJLFFFJWFY-QRWMCTBCSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-17(7-11-33)26(35)32-10-9-31(18(2)14-32)15-21-13-22-25(37-21)23(16-29(4)27(22)36)20-6-8-28-24(12-20)30(5)19(3)34/h6,8,11-13,16-18H,7,9-10,14-15H2,1-5H3/t17?,18-/m1/s1.

What are the key properties of N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?

N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide has a molecular weight of 523.66 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[4-[5-methyl-2-[[(2R)-2-methyl-4-(2-methyl-4-oxobutanoyl)piperazin-1-yl]methyl]-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 144628483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).