2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole

C19H18FN3OS — CID 90746613

IUPAC2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole
SMILES[C-]#[N+]C1C(C)=NC(C)=C(c2nc(C)cs2)C1c1ccc(F)cc1OC
InChIInChI=1S/C19H18FN3OS/c1-10-9-25-19(22-10)16-11(2)23-12(3)18(21-4)17(16)14-7-6-13(20)8-15(14)24-5/h6-9,17-18H,1-3,5H3
InChIKeyBNHVZZDAQYEQOE-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.88
Rot. Bonds3

About 2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole

2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole (PubChem CID 90746613) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole
PubChem CID90746613
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole
SMILES[C-]#[N+]C1C(C)=NC(C)=C(c2nc(C)cs2)C1c1ccc(F)cc1OC
InChIInChI=1S/C19H18FN3OS/c1-10-9-25-19(22-10)16-11(2)23-12(3)18(21-4)17(16)14-7-6-13(20)8-15(14)24-5/h6-9,17-18H,1-3,5H3
InChIKeyBNHVZZDAQYEQOE-UHFFFAOYSA-N
XLogP4.88
TPSA38.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole (CID 90746613) is 2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole is [C-]#[N+]C1C(C)=NC(C)=C(c2nc(C)cs2)C1c1ccc(F)cc1OC.
What is the InChIKey of 2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole?
The InChIKey is BNHVZZDAQYEQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-10-9-25-19(22-10)16-11(2)23-12(3)18(21-4)17(16)14-7-6-13(20)8-15(14)24-5/h6-9,17-18H,1-3,5H3.
What are the key properties of 2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole?
2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole has a molecular weight of 355.44 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridin-5-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 90746613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).