N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide

C21H31N3O4S — CID 56542058

IUPACN-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
SMILESCCOc1ccc(OCCNC(=O)CN2CCCC2C(=O)N2CCSCC2)cc1
InChIInChI=1S/C21H31N3O4S/c1-2-27-17-5-7-18(8-6-17)28-13-9-22-20(25)16-24-10-3-4-19(24)21(26)23-11-14-29-15-12-23/h5-8,19H,2-4,9-16H2,1H3,(H,22,25)
InChIKeyLFZZIFVETYZYFF-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.62
Rot. Bonds9

About N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide

N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide (PubChem CID 56542058) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
PubChem CID56542058
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
SMILESCCOc1ccc(OCCNC(=O)CN2CCCC2C(=O)N2CCSCC2)cc1
InChIInChI=1S/C21H31N3O4S/c1-2-27-17-5-7-18(8-6-17)28-13-9-22-20(25)16-24-10-3-4-19(24)21(26)23-11-14-29-15-12-23/h5-8,19H,2-4,9-16H2,1H3,(H,22,25)
InChIKeyLFZZIFVETYZYFF-UHFFFAOYSA-N
XLogP1.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 95149005
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56542312
2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 56578799
1-[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119908123
2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 124742784
N-[2-(4-ethoxyphenoxy)ethyl]-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9000906
N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56578959
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56578830
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
N-(1,3,4-thiadiazol-2-yl)-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56805329
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56542249
2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 119926119

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide (CID 56542058) is N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide is CCOc1ccc(OCCNC(=O)CN2CCCC2C(=O)N2CCSCC2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
The InChIKey is LFZZIFVETYZYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-2-27-17-5-7-18(8-6-17)28-13-9-22-20(25)16-24-10-3-4-19(24)21(26)23-11-14-29-15-12-23/h5-8,19H,2-4,9-16H2,1H3,(H,22,25).
What are the key properties of N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide has a molecular weight of 421.56 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 56542058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).