N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane

C31H38N6O5S — CID 155742862

About N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane

N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane (PubChem CID 155742862) has the molecular formula C31H38N6O5S and a molecular weight of 606.75 g/mol. Its IUPAC name is N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane.

Molecular Properties

• Compound Name: N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane
• PubChem CID: 155742862
• Molecular Formula: C31H38N6O5S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.26
• IUPAC Name: N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane
• SMILES: CC.CC.COc1cnc(-c2ncc(CNC(C)=O)s2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C27H26N6O5S.2C2H6/c1-16(34)28-12-18-13-31-25(39-18)23-22-21(20(38-2)15-30-23)19(14-29-22)24(35)27(37)33-10-8-32(9-11-33)26(36)17-6-4-3-5-7-17;2*1-2/h3-7,13-15,29H,8-12H2,1-2H3,(H,28,34);2*1-2H3
• InChIKey: WKOHORQJHXEGPR-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane?

The IUPAC name of N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane (CID 155742862) is N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane.

What is the SMILES notation for N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane?

The canonical SMILES for N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane is CC.CC.COc1cnc(-c2ncc(CNC(C)=O)s2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

What is the InChIKey of N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane?

The InChIKey is WKOHORQJHXEGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O5S.2C2H6/c1-16(34)28-12-18-13-31-25(39-18)23-22-21(20(38-2)15-30-23)19(14-29-22)24(35)27(37)33-10-8-32(9-11-33)26(36)17-6-4-3-5-7-17;2*1-2/h3-7,13-15,29H,8-12H2,1-2H3,(H,28,34);2*1-2H3.

What are the key properties of N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane?

N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane has a molecular weight of 606.75 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-5-yl]methyl]acetamide;ethane is sourced from PubChem (CID 155742862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).