4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C22H22ClFN4O2S — CID 123397111

About 4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 123397111) has the molecular formula C22H22ClFN4O2S and a molecular weight of 460.96 g/mol. Its IUPAC name is 4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 123397111
• Molecular Formula: C22H22ClFN4O2S
• Molecular Weight: 460.96 g/mol
• Exact Mass: 460.11
• IUPAC Name: 4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: O=C(Nc1nc2ccc(F)cc2s1)N1CC=C(c2ncc(CCCCO)cc2Cl)CC1
• InChI: InChI=1S/C22H22ClFN4O2S/c23-17-11-14(3-1-2-10-29)13-25-20(17)15-6-8-28(9-7-15)22(30)27-21-26-18-5-4-16(24)12-19(18)31-21/h4-6,11-13,29H,1-3,7-10H2,(H,26,27,30)
• InChIKey: PEVMFAPRUXBZCI-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.96
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 123397111) is 4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)N1CC=C(c2ncc(CCCCO)cc2Cl)CC1.

What is the InChIKey of 4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is PEVMFAPRUXBZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2S/c23-17-11-14(3-1-2-10-29)13-25-20(17)15-6-8-28(9-7-15)22(30)27-21-26-18-5-4-16(24)12-19(18)31-21/h4-6,11-13,29H,1-3,7-10H2,(H,26,27,30).

What are the key properties of 4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 460.96 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 123397111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).