3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate

C20H28N2O3S — CID 154759691

IUPAC3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate
SMILESO=C(OCCCc1ccccc1)C1CSCN1C(=O)NC1CCCCC1
InChIInChI=1S/C20H28N2O3S/c23-19(25-13-7-10-16-8-3-1-4-9-16)18-14-26-15-22(18)20(24)21-17-11-5-2-6-12-17/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,21,24)
InChIKeyKRZAJWAEPWELSJ-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.58
Rot. Bonds6

About 3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate

3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 154759691) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID154759691
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate
SMILESO=C(OCCCc1ccccc1)C1CSCN1C(=O)NC1CCCCC1
InChIInChI=1S/C20H28N2O3S/c23-19(25-13-7-10-16-8-3-1-4-9-16)18-14-26-15-22(18)20(24)21-17-11-5-2-6-12-17/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,21,24)
InChIKeyKRZAJWAEPWELSJ-UHFFFAOYSA-N
XLogP3.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 4779106
[2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
CID 91942024
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 62379863
3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate
CID 142189672
butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate
CID 42744501
2-phenylethyl N,N'-dicyclohexylcarbamimidate
CID 11727199
propyl 3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylate
CID 42744512
(4S)-3-benzoyl-N-[2-(cyclohexylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide
CID 94834398
benzyl 4-(2-methoxycarbonylpyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556723
3-phenylpropyl 3-methylpiperidine-2-carboxylate
CID 107071149

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate (CID 154759691) is 3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate is O=C(OCCCc1ccccc1)C1CSCN1C(=O)NC1CCCCC1.
What is the InChIKey of 3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is KRZAJWAEPWELSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c23-19(25-13-7-10-16-8-3-1-4-9-16)18-14-26-15-22(18)20(24)21-17-11-5-2-6-12-17/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,21,24).
What are the key properties of 3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate?
3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 376.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 154759691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).