2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid

C29H33ClN6O6S2 — CID 22709879

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

2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 22709879) has the molecular formula C29H33ClN6O6S2 and a molecular weight of 661.21 g/mol. Its IUPAC name is 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid
• PubChem CID: 22709879
• Molecular Formula: C29H33ClN6O6S2
• Molecular Weight: 661.21 g/mol
• Exact Mass: 660.16
• IUPAC Name: 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid
• SMILES: CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)N3CCN(CC(=O)O)CC3)sc2CN1
• InChI: InChI=1S/C29H33ClN6O6S2/c1-18-12-23-25(15-31-18)43-27(32-23)29(40)36-11-10-35(16-24(36)28(39)34-8-6-33(7-9-34)17-26(37)38)44(41,42)22-5-3-19-13-21(30)4-2-20(19)14-22/h2-5,13-14,18,24,31H,6-12,15-17H2,1H3,(H,37,38)
• InChIKey: VGWNFPOMWRBYOP-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 143.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.21
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid (CID 22709879) is 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid is CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)N3CCN(CC(=O)O)CC3)sc2CN1.

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

The InChIKey is VGWNFPOMWRBYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O6S2/c1-18-12-23-25(15-31-18)43-27(32-23)29(40)36-11-10-35(16-24(36)28(39)34-8-6-33(7-9-34)17-26(37)38)44(41,42)22-5-3-19-13-21(30)4-2-20(19)14-22/h2-5,13-14,18,24,31H,6-12,15-17H2,1H3,(H,37,38).

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

2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 661.21 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 22709879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).