N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide

C24H18ClFN4O3S — CID 91754857

About N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide

N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide (PubChem CID 91754857) has the molecular formula C24H18ClFN4O3S and a molecular weight of 496.95 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
• PubChem CID: 91754857
• Molecular Formula: C24H18ClFN4O3S
• Molecular Weight: 496.95 g/mol
• Exact Mass: 496.08
• IUPAC Name: N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
• SMILES: O=C(NCc1ccnc(Cl)c1)c1cnc(Oc2ccc3c(c2)CCC(c2cncc(F)c2)O3)s1
• InChI: InChI=1S/C24H18ClFN4O3S/c25-22-7-14(5-6-28-22)10-29-23(31)21-13-30-24(34-21)32-18-2-4-19-15(9-18)1-3-20(33-19)16-8-17(26)12-27-11-16/h2,4-9,11-13,20H,1,3,10H2,(H,29,31)
• InChIKey: NADIXHKKUWQLEV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.95
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide (CID 91754857) is N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide is O=C(NCc1ccnc(Cl)c1)c1cnc(Oc2ccc3c(c2)CCC(c2cncc(F)c2)O3)s1.

What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?

The InChIKey is NADIXHKKUWQLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O3S/c25-22-7-14(5-6-28-22)10-29-23(31)21-13-30-24(34-21)32-18-2-4-19-15(9-18)1-3-20(33-19)16-8-17(26)12-27-11-16/h2,4-9,11-13,20H,1,3,10H2,(H,29,31).

What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?

N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide has a molecular weight of 496.95 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91754857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).