[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

C13H15F3N4O6S — CID 27528947

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1cc(NC(=O)CSCC(=O)OCC(=O)NC(=O)NCC(F)(F)F)no1
InChIInChI=1S/C13H15F3N4O6S/c1-7-2-8(20-26-7)18-10(22)4-27-5-11(23)25-3-9(21)19-12(24)17-6-13(14,15)16/h2H,3-6H2,1H3,(H,18,20,22)(H2,17,19,21,24)
InChIKeyKOJRKNRLMAIZKF-UHFFFAOYSA-N
MW412.35 g/mol
LogP0.59
Rot. Bonds8

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 27528947) has the molecular formula C13H15F3N4O6S and a molecular weight of 412.35 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID27528947
Molecular FormulaC13H15F3N4O6S
Molecular Weight412.35 g/mol
Exact Mass412.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1cc(NC(=O)CSCC(=O)OCC(=O)NC(=O)NCC(F)(F)F)no1
InChIInChI=1S/C13H15F3N4O6S/c1-7-2-8(20-26-7)18-10(22)4-27-5-11(23)25-3-9(21)19-12(24)17-6-13(14,15)16/h2H,3-6H2,1H3,(H,18,20,22)(H2,17,19,21,24)
InChIKeyKOJRKNRLMAIZKF-UHFFFAOYSA-N
XLogP0.59
TPSA139.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

(2-anilino-2-oxoethyl) 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543447
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466651
[2-(2-fluoroanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543479
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466774
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42085510
[2-(4-methoxyanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7799323
[2-(2-methylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543421
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]amino]acetamide
CID 51282323
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543321
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466784
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466768
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7799367

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (CID 27528947) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is Cc1cc(NC(=O)CSCC(=O)OCC(=O)NC(=O)NCC(F)(F)F)no1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is KOJRKNRLMAIZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O6S/c1-7-2-8(20-26-7)18-10(22)4-27-5-11(23)25-3-9(21)19-12(24)17-6-13(14,15)16/h2H,3-6H2,1H3,(H,18,20,22)(H2,17,19,21,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 412.35 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 27528947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).