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

C19H24FN3O5S2 — CID 55359237

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCCN(C(C)=O)c1nc(COC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C19H24FN3O5S2/c1-4-23(14(2)24)19-21-16(13-29-19)12-28-18(25)6-5-11-22(3)30(26,27)17-9-7-15(20)8-10-17/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyFCUIRNHWBDKECA-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.80
Rot. Bonds10

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

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 55359237) has the molecular formula C19H24FN3O5S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID55359237
Molecular FormulaC19H24FN3O5S2
Molecular Weight457.55 g/mol
Exact Mass457.11
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCCN(C(C)=O)c1nc(COC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C19H24FN3O5S2/c1-4-23(14(2)24)19-21-16(13-29-19)12-28-18(25)6-5-11-22(3)30(26,27)17-9-7-15(20)8-10-17/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyFCUIRNHWBDKECA-UHFFFAOYSA-N
XLogP2.80
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 99799868
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406481
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55310607
[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
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55312604
N-ethyl-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-phenylbutanamide
CID 55363261
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(1H-indol-3-yl)acetate
CID 31433005
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate
CID 55491387
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 55356799
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 55441817
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55315496

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 55359237) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is CCN(C(C)=O)c1nc(COC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is FCUIRNHWBDKECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O5S2/c1-4-23(14(2)24)19-21-16(13-29-19)12-28-18(25)6-5-11-22(3)30(26,27)17-9-7-15(20)8-10-17/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 457.55 g/mol, XLogP of 2.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 55359237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).