[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

C17H20FN3O5S2 — CID 99799868

IUPAC[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCN(C(=O)COC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)c1nccs1
InChIInChI=1S/C17H20FN3O5S2/c1-20(28(24,25)14-7-5-13(18)6-8-14)10-3-4-16(23)26-12-15(22)21(2)17-19-9-11-27-17/h5-9,11H,3-4,10,12H2,1-2H3
InChIKeyOKFAJQWEJSBWEU-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.89
Rot. Bonds9

About [2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 99799868) has the molecular formula C17H20FN3O5S2 and a molecular weight of 429.50 g/mol. Its IUPAC name is [2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Name[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID99799868
Molecular FormulaC17H20FN3O5S2
Molecular Weight429.50 g/mol
Exact Mass429.08
IUPAC Name[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCN(C(=O)COC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)c1nccs1
InChIInChI=1S/C17H20FN3O5S2/c1-20(28(24,25)14-7-5-13(18)6-8-14)10-3-4-16(23)26-12-15(22)21(2)17-19-9-11-27-17/h5-9,11H,3-4,10,12H2,1-2H3
InChIKeyOKFAJQWEJSBWEU-UHFFFAOYSA-N
XLogP1.89
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate with MolForge

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Related Compounds

[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800283
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55359237
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800255
2-(3-fluorophenoxy)-N-methyl-N-(1,3-thiazol-2-yl)acetamide
CID 110723399
methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
CID 60715335
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-phenylbutanamide
CID 39753065
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55533263
ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate
CID 55358566
4-fluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 60602045
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800459
methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715418
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of [2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 99799868) is [2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for [2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for [2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is CN(C(=O)COC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)c1nccs1.
What is the InChIKey of [2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is OKFAJQWEJSBWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5S2/c1-20(28(24,25)14-7-5-13(18)6-8-14)10-3-4-16(23)26-12-15(22)21(2)17-19-9-11-27-17/h5-9,11H,3-4,10,12H2,1-2H3.
What are the key properties of [2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 429.50 g/mol, XLogP of 1.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 99799868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).