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

C26H33N3O5S — CID 3866913

IUPACN-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide
SMILESCOc1ccc(OC)c(CCNC(=S)N2CCC(N3CC(COc4ccccc4)OC3=O)CC2)c1
InChIInChI=1S/C26H33N3O5S/c1-31-22-8-9-24(32-2)19(16-22)10-13-27-25(35)28-14-11-20(12-15-28)29-17-23(34-26(29)30)18-33-21-6-4-3-5-7-21/h3-9,16,20,23H,10-15,17-18H2,1-2H3,(H,27,35)
InChIKeyFODXSKOMZPXPRR-UHFFFAOYSA-N
MW499.63 g/mol
LogP3.48
Rot. Bonds9

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

N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide (PubChem CID 3866913) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide
PubChem CID3866913
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC NameN-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide
SMILESCOc1ccc(OC)c(CCNC(=S)N2CCC(N3CC(COc4ccccc4)OC3=O)CC2)c1
InChIInChI=1S/C26H33N3O5S/c1-31-22-8-9-24(32-2)19(16-22)10-13-27-25(35)28-14-11-20(12-15-28)29-17-23(34-26(29)30)18-33-21-6-4-3-5-7-21/h3-9,16,20,23H,10-15,17-18H2,1-2H3,(H,27,35)
InChIKeyFODXSKOMZPXPRR-UHFFFAOYSA-N
XLogP3.48
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
CID 3708597
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carboxamide
CID 5006435
5-[(4-methoxyphenoxy)methyl]-3-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3519144
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide
CID 3672617
3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
CID 4686280
3-[1-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
CID 4992737
3-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-5-[(4-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one
CID 3864755
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]-2,2-diphenylacetamide
CID 22742653
(2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide
CID 9283381
3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
CID 3687515
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698832

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide?
The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide (CID 3866913) is N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide is COc1ccc(OC)c(CCNC(=S)N2CCC(N3CC(COc4ccccc4)OC3=O)CC2)c1.
What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide?
The InChIKey is FODXSKOMZPXPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-31-22-8-9-24(32-2)19(16-22)10-13-27-25(35)28-14-11-20(12-15-28)29-17-23(34-26(29)30)18-33-21-6-4-3-5-7-21/h3-9,16,20,23H,10-15,17-18H2,1-2H3,(H,27,35).
What are the key properties of N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide?
N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide has a molecular weight of 499.63 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3866913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).