2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate

C29H30N4O5S2 — CID 156613967

About 2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate

2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate (PubChem CID 156613967) has the molecular formula C29H30N4O5S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate
• PubChem CID: 156613967
• Molecular Formula: C29H30N4O5S2
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.17
• IUPAC Name: 2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate
• SMILES: CN(CCOS(=O)(=O)O)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
• InChI: InChI=1S/C29H30N4O5S2/c1-32(16-17-38-40(35,36)37)29(34)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-39-20-31-25/h2-10,13,19-20H,11-12,14-18H2,1H3,(H,35,36,37)
• InChIKey: HAHKAAUUGBIXPZ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate?

The IUPAC name of 2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate (CID 156613967) is 2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate.

What is the SMILES notation for 2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate?

The canonical SMILES for 2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate is CN(CCOS(=O)(=O)O)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1.

What is the InChIKey of 2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate?

The InChIKey is HAHKAAUUGBIXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S2/c1-32(16-17-38-40(35,36)37)29(34)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-39-20-31-25/h2-10,13,19-20H,11-12,14-18H2,1H3,(H,35,36,37).

What are the key properties of 2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate?

2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate has a molecular weight of 578.72 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate is sourced from PubChem (CID 156613967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).