ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate

C19H28N2O4S — CID 59756967

IUPACethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate
SMILESCCOC(=O)C(NC=O)C1(SCc2ccc(OC)cc2)CCN(C)CC1
InChIInChI=1S/C19H28N2O4S/c1-4-25-18(23)17(20-14-22)19(9-11-21(2)12-10-19)26-13-15-5-7-16(24-3)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3,(H,20,22)
InChIKeyXDUULDSZGVJRSD-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.07
Rot. Bonds9

About ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate

ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate (PubChem CID 59756967) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate
PubChem CID59756967
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Nameethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate
SMILESCCOC(=O)C(NC=O)C1(SCc2ccc(OC)cc2)CCN(C)CC1
InChIInChI=1S/C19H28N2O4S/c1-4-25-18(23)17(20-14-22)19(9-11-21(2)12-10-19)26-13-15-5-7-16(24-3)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3,(H,20,22)
InChIKeyXDUULDSZGVJRSD-UHFFFAOYSA-N
XLogP2.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-4-yl)acetate
CID 59756966
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetate
CID 162356013
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate
CID 139907167
methyl 1-[(4-methoxyphenyl)methylsulfanyl]cyclopentane-1-carboxylate
CID 15814381
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
N-(4-cyano-1-methylpiperidin-4-yl)-2-(4-methoxyphenyl)acetamide
CID 60968260
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate
CID 21216920
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate
CID 8604589
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate?
The IUPAC name of ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate (CID 59756967) is ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate is CCOC(=O)C(NC=O)C1(SCc2ccc(OC)cc2)CCN(C)CC1.
What is the InChIKey of ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate?
The InChIKey is XDUULDSZGVJRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-4-25-18(23)17(20-14-22)19(9-11-21(2)12-10-19)26-13-15-5-7-16(24-3)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3,(H,20,22).
What are the key properties of ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate?
ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate has a molecular weight of 380.51 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate is sourced from PubChem (CID 59756967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).