N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide

C20H29N3O4S — CID 3708597

IUPACN-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
SMILESCOc1ccc(OC)c(CCNC(=S)N2CCC(N3CC(C)OC3=O)CC2)c1
InChIInChI=1S/C20H29N3O4S/c1-14-13-23(20(24)27-14)16-7-10-22(11-8-16)19(28)21-9-6-15-12-17(25-2)4-5-18(15)26-3/h4-5,12,14,16H,6-11,13H2,1-3H3,(H,21,28)
InChIKeyFYQUFAXIRDYCKL-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.43
Rot. Bonds6

About N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide

N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide (PubChem CID 3708597) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
PubChem CID3708597
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC NameN-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
SMILESCOc1ccc(OC)c(CCNC(=S)N2CCC(N3CC(C)OC3=O)CC2)c1
InChIInChI=1S/C20H29N3O4S/c1-14-13-23(20(24)27-14)16-7-10-22(11-8-16)19(28)21-9-6-15-12-17(25-2)4-5-18(15)26-3/h4-5,12,14,16H,6-11,13H2,1-3H3,(H,21,28)
InChIKeyFYQUFAXIRDYCKL-UHFFFAOYSA-N
XLogP2.43
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide
CID 3866913
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47070585
2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide
CID 3777711
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 94484955
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 3223588
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide
CID 3672617
4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 23885078
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698832
N-[2-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 119705639
N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide
CID 42992953
(1S)-N-[2-(2,5-dimethoxyphenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 94484941
(2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide
CID 9283381

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide?
The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide (CID 3708597) is N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide is COc1ccc(OC)c(CCNC(=S)N2CCC(N3CC(C)OC3=O)CC2)c1.
What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide?
The InChIKey is FYQUFAXIRDYCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-14-13-23(20(24)27-14)16-7-10-22(11-8-16)19(28)21-9-6-15-12-17(25-2)4-5-18(15)26-3/h4-5,12,14,16H,6-11,13H2,1-3H3,(H,21,28).
What are the key properties of N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide?
N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide has a molecular weight of 407.54 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 3708597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).