2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

C20H16FN3O3S — CID 97446668

IUPAC2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
SMILESCOCCNC(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1
InChIInChI=1S/C20H16FN3O3S/c1-26-9-8-22-19(25)17-11-23-20(28-17)18-15-7-4-13(10-16(15)27-24-18)12-2-5-14(21)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,22,25)
InChIKeyYTLIFDJNBWEYQD-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.13
Rot. Bonds6

About 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide (PubChem CID 97446668) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
PubChem CID97446668
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
SMILESCOCCNC(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1
InChIInChI=1S/C20H16FN3O3S/c1-26-9-8-22-19(25)17-11-23-20(28-17)18-15-7-4-13(10-16(15)27-24-18)12-2-5-14(21)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,22,25)
InChIKeyYTLIFDJNBWEYQD-UHFFFAOYSA-N
XLogP4.13
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
CID 97407388
N-[2-(dimethylamino)-2-oxoethyl]-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
CID 97407390
N-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
CID 97526354
[4-(Dimethylamino)piperidin-1-yl]-[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone
CID 97446669
N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 45254571
2-{(E)-2-[3-(5-Fluoro-pyridin-2-yl)-5-methyl-isoxazol-4-yl]-vinyl}-thiazole-5-carboxylic acid (tetrahydro-pyran-4-yl)-amide
CID 59568492
2-{(E)-2-[3-(5-Fluoro-pyridin-2-yl)-5-methyl-isoxazol-4-yl]-vinyl}-thiazole-5-carboxylic acid (2-hydroxy-ethyl)-amide
CID 59568512
2-[2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-propyl-1,3-thiazole-5-carboxamide
CID 66643675
2-[2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide
CID 72328303
2-[2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide
CID 72328306
N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
CID 97446659
N-butyl-2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 97526341

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide (CID 97446668) is 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide is COCCNC(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1.
What is the InChIKey of 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is YTLIFDJNBWEYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-26-9-8-22-19(25)17-11-23-20(28-17)18-15-7-4-13(10-16(15)27-24-18)12-2-5-14(21)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,22,25).
What are the key properties of 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide?
2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97446668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).