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

C21H18FN3O3S — CID 134068770

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

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

2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 134068770) 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-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide
PubChem CID134068770
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide
SMILESCCC(CO)NC(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1
InChIInChI=1S/C21H18FN3O3S/c1-2-15(11-26)24-20(27)18-10-23-21(29-18)19-16-8-5-13(9-17(16)28-25-19)12-3-6-14(22)7-4-12/h3-10,15,26H,2,11H2,1H3,(H,24,27)
InChIKeyXPDJFSQAMMDPHK-UHFFFAOYSA-N
XLogP4.26
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
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-[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-{2-[3-(5-Fluoro-pyridin-2-yl)-5-methyl-isoxazol-4-yl]-ethyl}-thiazole-5-carboxylic acid (2-hydroxy-ethyl)-amide
CID 49782709
2-{(E)-2-[3-(5-Fluoro-pyridin-2-yl)-5-methyl-isoxazol-4-yl]-vinyl}-thiazole-5-carboxylic acid (2-hydroxy-1,1-dimethyl-ethyl)-amide
CID 59568491
2-{(E)-2-[3-(5-Fluoro-pyridin-2-yl)-5-methyl-isoxazol-4-yl]-vinyl}-4-methyl-thiazole-5-carboxylic acid (2-hydroxy-1,1-dimethyl-ethyl)-amide
CID 59568506
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-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazole-5-carboxamide
CID 72328302
2-[2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 72328305
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide (CID 134068770) is 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide is CCC(CO)NC(=O)c1cnc(-c2noc3cc(-c4ccc(F)cc4)ccc23)s1.
What is the InChIKey of 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is XPDJFSQAMMDPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-2-15(11-26)24-20(27)18-10-23-21(29-18)19-16-8-5-13(9-17(16)28-25-19)12-3-6-14(22)7-4-12/h3-10,15,26H,2,11H2,1H3,(H,24,27).
What are the key properties of 2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide?
2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-N-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 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-(1-hydroxybutan-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134068770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).