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

C17H22N4O5S — CID 7466714

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1cc(NC(=O)CSCC(=O)OCC(=O)NC2(C#N)CCCCC2)no1
InChIInChI=1S/C17H22N4O5S/c1-12-7-13(21-26-12)19-15(23)9-27-10-16(24)25-8-14(22)20-17(11-18)5-3-2-4-6-17/h7H,2-6,8-10H2,1H3,(H,20,22)(H,19,21,23)
InChIKeyHOAYUXZIJZJEMG-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.54
Rot. Bonds8

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

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7466714) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID7466714
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1cc(NC(=O)CSCC(=O)OCC(=O)NC2(C#N)CCCCC2)no1
InChIInChI=1S/C17H22N4O5S/c1-12-7-13(21-26-12)19-15(23)9-27-10-16(24)25-8-14(22)20-17(11-18)5-3-2-4-6-17/h7H,2-6,8-10H2,1H3,(H,20,22)(H,19,21,23)
InChIKeyHOAYUXZIJZJEMG-UHFFFAOYSA-N
XLogP1.54
TPSA134.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7953468
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429742
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42085510
(2-anilino-2-oxoethyl) 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543447
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506275
[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-methylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543421
[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-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7799121
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466768
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466784

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (CID 7466714) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is Cc1cc(NC(=O)CSCC(=O)OCC(=O)NC2(C#N)CCCCC2)no1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is HOAYUXZIJZJEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-12-7-13(21-26-12)19-15(23)9-27-10-16(24)25-8-14(22)20-17(11-18)5-3-2-4-6-17/h7H,2-6,8-10H2,1H3,(H,20,22)(H,19,21,23).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 394.45 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7466714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).