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

C21H18FN3O3S — CID 97446670

IUPAC2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-N-methyl-1,3-thiazole-5-carboxamide
SMILESCOCCN(C)C(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1
InChIInChI=1S/C21H18FN3O3S/c1-25(9-10-27-2)21(26)18-12-23-20(29-18)19-16-8-5-14(11-17(16)28-24-19)13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyANQCDMAUULVDBO-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.48
Rot. Bonds6

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

2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 97446670) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID97446670
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-N-methyl-1,3-thiazole-5-carboxamide
SMILESCOCCN(C)C(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1
InChIInChI=1S/C21H18FN3O3S/c1-25(9-10-27-2)21(26)18-12-23-20(29-18)19-16-8-5-14(11-17(16)28-24-19)13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyANQCDMAUULVDBO-UHFFFAOYSA-N
XLogP4.48
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-ethyl-N-methyl-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446643
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
(2-{(E)-2-[3-(5-Fluoro-pyridin-2-yl)-5-methyl-isoxazol-4-yl]-vinyl}-thiazol-5-yl)-morpholin-4-yl-methanone
CID 49780480
[2-[2-[3-(5-Fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 66643635
6-Fluoro-3-[3-[3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]propyl]-1,2-benzoxazole
CID 140985232
N-[2-(dimethylamino)ethyl]-2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
CID 97446659
(2,4-Dimethyl-1,3-thiazol-5-yl)[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone
CID 60180693
(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)(2-methyl-4-propylthiazol-5-yl)methanone
CID 71706641
N-[2-(dimethylamino)ethyl]-2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
CID 97446667

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-N-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-N-methyl-1,3-thiazole-5-carboxamide (CID 97446670) is 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-N-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-N-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-N-methyl-1,3-thiazole-5-carboxamide is COCCN(C)C(=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)-N-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ANQCDMAUULVDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-25(9-10-27-2)21(26)18-12-23-20(29-18)19-16-8-5-14(11-17(16)28-24-19)13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-N-methyl-1,3-thiazole-5-carboxamide?
2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 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)-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97446670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).