[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C14H21N3O5S — CID 7632200

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(COC(=O)CN1CCSC1=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C14H21N3O5S/c18-11(16-13(20)15-10-4-2-1-3-5-10)9-22-12(19)8-17-6-7-23-14(17)21/h10H,1-9H2,(H2,15,16,18,20)
InChIKeyNNIOXLQTTALXSK-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.86
Rot. Bonds5

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 7632200) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID7632200
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(COC(=O)CN1CCSC1=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C14H21N3O5S/c18-11(16-13(20)15-10-4-2-1-3-5-10)9-22-12(19)8-17-6-7-23-14(17)21/h10H,1-9H2,(H2,15,16,18,20)
InChIKeyNNIOXLQTTALXSK-UHFFFAOYSA-N
XLogP0.86
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906700
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7902260
N-cyclohexyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 60681979
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209656
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635206
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617430
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904993
methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 43410731
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2520948
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 7795325
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630344
[2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 4194818

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 7632200) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is O=C(COC(=O)CN1CCSC1=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is NNIOXLQTTALXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c18-11(16-13(20)15-10-4-2-1-3-5-10)9-22-12(19)8-17-6-7-23-14(17)21/h10H,1-9H2,(H2,15,16,18,20).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 343.41 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 7632200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).