4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide

C26H30ClN5O5S2 — CID 22709769

About 4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide

4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide (PubChem CID 22709769) has the molecular formula C26H30ClN5O5S2 and a molecular weight of 592.14 g/mol. Its IUPAC name is 4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
• PubChem CID: 22709769
• Molecular Formula: C26H30ClN5O5S2
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.14
• IUPAC Name: 4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
• SMILES: COCCNC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1nc2c(s1)CNC(C)C2
• InChI: InChI=1S/C26H30ClN5O5S2/c1-16-11-21-23(14-29-16)38-25(30-21)26(34)32-9-8-31(15-22(32)24(33)28-7-10-37-2)39(35,36)20-6-4-17-12-19(27)5-3-18(17)13-20/h3-6,12-13,16,22,29H,7-11,14-15H2,1-2H3,(H,28,33)
• InChIKey: KFWOJKVEXHJYOZ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide?

The IUPAC name of 4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide (CID 22709769) is 4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide.

What is the SMILES notation for 4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide?

The canonical SMILES for 4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide is COCCNC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1nc2c(s1)CNC(C)C2.

What is the InChIKey of 4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide?

The InChIKey is KFWOJKVEXHJYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O5S2/c1-16-11-21-23(14-29-16)38-25(30-21)26(34)32-9-8-31(15-22(32)24(33)28-7-10-37-2)39(35,36)20-6-4-17-12-19(27)5-3-18(17)13-20/h3-6,12-13,16,22,29H,7-11,14-15H2,1-2H3,(H,28,33).

What are the key properties of 4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide?

4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide has a molecular weight of 592.14 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 22709769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).