2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide

C25H30ClN5O6S2 — CID 139897111

About 2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide

2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 139897111) has the molecular formula C25H30ClN5O6S2 and a molecular weight of 596.13 g/mol. Its IUPAC name is 2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 139897111
• Molecular Formula: C25H30ClN5O6S2
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.13
• IUPAC Name: 2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CC1CN(C(=O)c2nc3c(o2)CN(C)CC3)CCN1S(=O)(=O)c1cc2ccc(Cl)cc2s1
• InChI: InChI=1S/C25H30ClN5O6S2/c1-29-7-5-19-20(15-29)37-24(28-19)25(33)30-8-9-31(18(14-30)13-22(32)27-6-10-36-2)39(34,35)23-11-16-3-4-17(26)12-21(16)38-23/h3-4,11-12,18H,5-10,13-15H2,1-2H3,(H,27,32)
• InChIKey: HZIYTTMEFGONJG-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide (CID 139897111) is 2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CC1CN(C(=O)c2nc3c(o2)CN(C)CC3)CCN1S(=O)(=O)c1cc2ccc(Cl)cc2s1.

What is the InChIKey of 2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is HZIYTTMEFGONJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O6S2/c1-29-7-5-19-20(15-29)37-24(28-19)25(33)30-8-9-31(18(14-30)13-22(32)27-6-10-36-2)39(34,35)23-11-16-3-4-17(26)12-21(16)38-23/h3-4,11-12,18H,5-10,13-15H2,1-2H3,(H,27,32).

What are the key properties of 2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide?

2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 596.13 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 139897111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).