5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one

C21H27NO2S — CID 86952981

IUPAC5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one
SMILESCc1cccc(OCCCCC(=O)N2CCCC2c2ccc(C)s2)c1
InChIInChI=1S/C21H27NO2S/c1-16-7-5-8-18(15-16)24-14-4-3-10-21(23)22-13-6-9-19(22)20-12-11-17(2)25-20/h5,7-8,11-12,15,19H,3-4,6,9-10,13-14H2,1-2H3
InChIKeyAQKAVAHHBMISDH-UHFFFAOYSA-N
MW357.52 g/mol
LogP5.28
Rot. Bonds7

About 5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one

5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one (PubChem CID 86952981) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one
PubChem CID86952981
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one
SMILESCc1cccc(OCCCCC(=O)N2CCCC2c2ccc(C)s2)c1
InChIInChI=1S/C21H27NO2S/c1-16-7-5-8-18(15-16)24-14-4-3-10-21(23)22-13-6-9-19(22)20-12-11-17(2)25-20/h5,7-8,11-12,15,19H,3-4,6,9-10,13-14H2,1-2H3
InChIKeyAQKAVAHHBMISDH-UHFFFAOYSA-N
XLogP5.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one
CID 86952883
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119435582
(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid
CID 124576583
1-[4-(methylamino)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119561175
1-(4-aminopiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 119374179
3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
CID 86952952
1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678341
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 124691222
1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119594107
2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178022
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one (CID 86952981) is 5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one is Cc1cccc(OCCCCC(=O)N2CCCC2c2ccc(C)s2)c1.
What is the InChIKey of 5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is AQKAVAHHBMISDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-16-7-5-8-18(15-16)24-14-4-3-10-21(23)22-13-6-9-19(22)20-12-11-17(2)25-20/h5,7-8,11-12,15,19H,3-4,6,9-10,13-14H2,1-2H3.
What are the key properties of 5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one?
5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 357.52 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 86952981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).