N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide

C20H33N3O2S — CID 5005035

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
SMILESCC(C)C1COC(=O)N1C1CCN(C(=S)NCCC2=CCCCC2)CC1
InChIInChI=1S/C20H33N3O2S/c1-15(2)18-14-25-20(24)23(18)17-9-12-22(13-10-17)19(26)21-11-8-16-6-4-3-5-7-16/h6,15,17-18H,3-5,7-14H2,1-2H3,(H,21,26)
InChIKeyDZMCMYDIOFPHHX-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.69
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide

N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide (PubChem CID 5005035) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
PubChem CID5005035
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
SMILESCC(C)C1COC(=O)N1C1CCN(C(=S)NCCC2=CCCCC2)CC1
InChIInChI=1S/C20H33N3O2S/c1-15(2)18-14-25-20(24)23(18)17-9-12-22(13-10-17)19(26)21-11-8-16-6-4-3-5-7-16/h6,15,17-18H,3-5,7-14H2,1-2H3,(H,21,26)
InChIKeyDZMCMYDIOFPHHX-UHFFFAOYSA-N
XLogP3.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 75414050
1-(cyclobutanecarbonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 113003190
N-[2-(cyclohexen-1-yl)ethyl]-4-cyclopropylpiperazine-1-carboxamide
CID 113103397
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidine-3-carboxamide
CID 42395265
1-[2-(cyclohepten-1-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122010196
1-[2-(cyclohepten-1-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010199
2-[2-(cyclohexen-1-yl)ethylamino]-1-(4-methylpiperidin-1-yl)ethanone
CID 54815369
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 3498774
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111567069
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144460
N-[2-(cyclohexen-1-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110894046

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide (CID 5005035) is N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide is CC(C)C1COC(=O)N1C1CCN(C(=S)NCCC2=CCCCC2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide?
The InChIKey is DZMCMYDIOFPHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-15(2)18-14-25-20(24)23(18)17-9-12-22(13-10-17)19(26)21-11-8-16-6-4-3-5-7-16/h6,15,17-18H,3-5,7-14H2,1-2H3,(H,21,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide has a molecular weight of 379.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 5005035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).