[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate

C20H17FN4O3S — CID 55818098

IUPAC[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCn1cc(-c2nc(COC(=O)CCc3ncc(-c4ccccc4F)o3)cs2)cn1
InChIInChI=1S/C20H17FN4O3S/c1-25-10-13(8-23-25)20-24-14(12-29-20)11-27-19(26)7-6-18-22-9-17(28-18)15-4-2-3-5-16(15)21/h2-5,8-10,12H,6-7,11H2,1H3
InChIKeyZFHCJZRVTLLISA-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.01
Rot. Bonds7

About [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate

[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 55818098) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID55818098
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCn1cc(-c2nc(COC(=O)CCc3ncc(-c4ccccc4F)o3)cs2)cn1
InChIInChI=1S/C20H17FN4O3S/c1-25-10-13(8-23-25)20-24-14(12-29-20)11-27-19(26)7-6-18-22-9-17(28-18)15-4-2-3-5-16(15)21/h2-5,8-10,12H,6-7,11H2,1H3
InChIKeyZFHCJZRVTLLISA-UHFFFAOYSA-N
XLogP4.01
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-fluoro-N-[2-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-yl]benzamide
CID 68062254
2,6-difluoro-N-[2-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-yl]benzamide
CID 68062258
(5-Phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824547
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 16601828
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 16601829
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16603311
(5-Methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 18270896
(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 18272462
1,3-Benzothiazol-2-ylmethyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 24593809
3-[5-(2,6-Difluorophenyl)-1,3-oxazol-2-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 24614519
(5-Methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 24619167
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 24668994

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 55818098) is [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate is Cn1cc(-c2nc(COC(=O)CCc3ncc(-c4ccccc4F)o3)cs2)cn1.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is ZFHCJZRVTLLISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-25-10-13(8-23-25)20-24-14(12-29-20)11-27-19(26)7-6-18-22-9-17(28-18)15-4-2-3-5-16(15)21/h2-5,8-10,12H,6-7,11H2,1H3.
What are the key properties of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 412.45 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 55818098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).