1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone

C26H34N2O3S — CID 67545408

IUPAC1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone
SMILESCSc1ccc(C(=O)CN2CCCC2c2cccc(OCCCN3CCOCC3)c2)cc1
InChIInChI=1S/C26H34N2O3S/c1-32-24-10-8-21(9-11-24)26(29)20-28-13-3-7-25(28)22-5-2-6-23(19-22)31-16-4-12-27-14-17-30-18-15-27/h2,5-6,8-11,19,25H,3-4,7,12-18,20H2,1H3
InChIKeyCQQADZAOTBAQOR-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.53
Rot. Bonds10

About 1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone

1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 67545408) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone
PubChem CID67545408
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone
SMILESCSc1ccc(C(=O)CN2CCCC2c2cccc(OCCCN3CCOCC3)c2)cc1
InChIInChI=1S/C26H34N2O3S/c1-32-24-10-8-21(9-11-24)26(29)20-28-13-3-7-25(28)22-5-2-6-23(19-22)31-16-4-12-27-14-17-30-18-15-27/h2,5-6,8-11,19,25H,3-4,7,12-18,20H2,1H3
InChIKeyCQQADZAOTBAQOR-UHFFFAOYSA-N
XLogP4.53
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-imidazol-1-ylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 67542343
1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 67543074
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
CID 21451803
[3-(1-benzylpyrrolidin-2-yl)phenyl] N-(2-morpholin-4-ylethyl)carbamate
CID 23361307
1-(2-methoxyphenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol
CID 67543421
4-[3-(3-propan-2-ylphenoxy)propyl]morpholine
CID 42562888
2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 41269116
1-[3-(3-cyclopropylphenoxy)propyl]pyrrolidine
CID 91040173
4-[3-(3-iodophenoxy)propyl]morpholine
CID 47520354
1-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol
CID 45242464
1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol
CID 67542632

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone (CID 67545408) is 1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone is CSc1ccc(C(=O)CN2CCCC2c2cccc(OCCCN3CCOCC3)c2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is CQQADZAOTBAQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-32-24-10-8-21(9-11-24)26(29)20-28-13-3-7-25(28)22-5-2-6-23(19-22)31-16-4-12-27-14-17-30-18-15-27/h2,5-6,8-11,19,25H,3-4,7,12-18,20H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone?
1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 454.64 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 67545408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).