methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate

C17H21FN2O2S — CID 119165331

IUPACmethyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H21FN2O2S/c1-11(2)8-15(17(21)22-3)19-9-14-10-23-16(20-14)12-4-6-13(18)7-5-12/h4-7,10-11,15,19H,8-9H2,1-3H3
InChIKeyGAWJNDMNNAEOQJ-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.63
Rot. Bonds7

About methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate

methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate (PubChem CID 119165331) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate
PubChem CID119165331
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Namemethyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H21FN2O2S/c1-11(2)8-15(17(21)22-3)19-9-14-10-23-16(20-14)12-4-6-13(18)7-5-12/h4-7,10-11,15,19H,8-9H2,1-3H3
InChIKeyGAWJNDMNNAEOQJ-UHFFFAOYSA-N
XLogP3.63
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate (CID 119165331) is methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate?
The InChIKey is GAWJNDMNNAEOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-11(2)8-15(17(21)22-3)19-9-14-10-23-16(20-14)12-4-6-13(18)7-5-12/h4-7,10-11,15,19H,8-9H2,1-3H3.
What are the key properties of methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate?
methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate has a molecular weight of 336.43 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 119165331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).