3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one

C25H29ClN3O3S2+ — CID 23130872

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one (PubChem CID 23130872) has the molecular formula C25H29ClN3O3S2+ and a molecular weight of 519.11 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one
• PubChem CID: 23130872
• Molecular Formula: C25H29ClN3O3S2+
• Molecular Weight: 519.11 g/mol
• Exact Mass: 518.13
• IUPAC Name: 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one
• SMILES: O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)[N+]1(CC2=CN3CCCN=C3S2)CCCCC1
• InChI: InChI=1S/C25H29ClN3O3S2/c26-21-7-5-20-16-23(8-6-19(20)15-21)34(31,32)14-9-24(30)29(12-2-1-3-13-29)18-22-17-28-11-4-10-27-25(28)33-22/h5-8,15-17H,1-4,9-14,18H2/q+1
• InChIKey: VHIWWBXMJDZKTM-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 66.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.11
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one?

The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one (CID 23130872) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one.

What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one?

The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)[N+]1(CC2=CN3CCCN=C3S2)CCCCC1.

What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one?

The InChIKey is VHIWWBXMJDZKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN3O3S2/c26-21-7-5-20-16-23(8-6-19(20)15-21)34(31,32)14-9-24(30)29(12-2-1-3-13-29)18-22-17-28-11-4-10-27-25(28)33-22/h5-8,15-17H,1-4,9-14,18H2/q+1.

What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one?

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one has a molecular weight of 519.11 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 23130872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).