[2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate

C21H26N2O4S — CID 91942024

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
SMILESO=C(COC(=O)C1CSCN1C(=O)C=Cc1ccccc1)NC1CCCCC1
InChIInChI=1S/C21H26N2O4S/c24-19(22-17-9-5-2-6-10-17)13-27-21(26)18-14-28-15-23(18)20(25)12-11-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17-18H,2,5-6,9-10,13-15H2,(H,22,24)
InChIKeyALAMULQBSBITMM-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.59
Rot. Bonds6

About [2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 91942024) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID91942024
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
SMILESO=C(COC(=O)C1CSCN1C(=O)C=Cc1ccccc1)NC1CCCCC1
InChIInChI=1S/C21H26N2O4S/c24-19(22-17-9-5-2-6-10-17)13-27-21(26)18-14-28-15-23(18)20(25)12-11-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17-18H,2,5-6,9-10,13-15H2,(H,22,24)
InChIKeyALAMULQBSBITMM-UHFFFAOYSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 7991950
3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate
CID 154759691
(4S)-3-benzoyl-N-[2-(cyclohexylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide
CID 94834398
N-(1-phenylethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 86809261
N-[(4-fluorophenyl)methyl]-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 86809176
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
[2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4802335
[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4157005
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
[2-(cyclopentylamino)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4803375
[2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2431152

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate (CID 91942024) is [2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate is O=C(COC(=O)C1CSCN1C(=O)C=Cc1ccccc1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is ALAMULQBSBITMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c24-19(22-17-9-5-2-6-10-17)13-27-21(26)18-14-28-15-23(18)20(25)12-11-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17-18H,2,5-6,9-10,13-15H2,(H,22,24).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 91942024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).