ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate

C24H24ClN4O4S+ — CID 90868950

About ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate

ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate (PubChem CID 90868950) has the molecular formula C24H24ClN4O4S+ and a molecular weight of 500.00 g/mol. Its IUPAC name is ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate
• PubChem CID: 90868950
• Molecular Formula: C24H24ClN4O4S+
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.12
• IUPAC Name: ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate
• SMILES: CCOC(=O)[N+]1(c2ncc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2Cl)CCC(C=O)CC1
• InChI: InChI=1S/C24H23ClN4O4S/c1-2-33-24(32)29(10-8-16(14-30)9-11-29)21-19(25)12-18(13-26-21)22(31)28-23-27-20(15-34-23)17-6-4-3-5-7-17/h3-7,12-16H,2,8-11H2,1H3/p+1
• InChIKey: DYGZWRKHAZAAJW-UHFFFAOYSA-O
• XLogP: 5.18
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate?

The IUPAC name of ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate (CID 90868950) is ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate.

What is the SMILES notation for ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate?

The canonical SMILES for ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate is CCOC(=O)[N+]1(c2ncc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2Cl)CCC(C=O)CC1.

What is the InChIKey of ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate?

The InChIKey is DYGZWRKHAZAAJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23ClN4O4S/c1-2-33-24(32)29(10-8-16(14-30)9-11-29)21-19(25)12-18(13-26-21)22(31)28-23-27-20(15-34-23)17-6-4-3-5-7-17/h3-7,12-16H,2,8-11H2,1H3/p+1.

What are the key properties of ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate?

ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate has a molecular weight of 500.00 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-chloro-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-4-formylpiperidin-1-ium-1-carboxylate is sourced from PubChem (CID 90868950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).