3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one

C27H27FN2O4S — CID 157304165

IUPAC3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one
SMILESCC(N)c1ccc(C(=O)Cc2ccncc2F)cc1-c1cccc(OCCSC2CCOC2=O)c1
InChIInChI=1S/C27H27FN2O4S/c1-17(29)22-6-5-20(25(31)15-19-7-9-30-16-24(19)28)14-23(22)18-3-2-4-21(13-18)33-11-12-35-26-8-10-34-27(26)32/h2-7,9,13-14,16-17,26H,8,10-12,15,29H2,1H3
InChIKeyBCGDTCQNZDOQEN-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.76
Rot. Bonds10

About 3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one

3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one (PubChem CID 157304165) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is 3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one
PubChem CID157304165
Molecular FormulaC27H27FN2O4S
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC Name3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one
SMILESCC(N)c1ccc(C(=O)Cc2ccncc2F)cc1-c1cccc(OCCSC2CCOC2=O)c1
InChIInChI=1S/C27H27FN2O4S/c1-17(29)22-6-5-20(25(31)15-19-7-9-30-16-24(19)28)14-23(22)18-3-2-4-21(13-18)33-11-12-35-26-8-10-34-27(26)32/h2-7,9,13-14,16-17,26H,8,10-12,15,29H2,1H3
InChIKeyBCGDTCQNZDOQEN-UHFFFAOYSA-N
XLogP4.76
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-Pyridyloxymethyl)-2-(2-methylphenyl)benzoyl]methionine
CID 10389076
(S)-2-{[2''-Ethyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10576114
[4-(3-Pyridyloxymethyl)-2-(2-trifluoromethylphenyl)benzoyl]methionine
CID 10839225
lithium (2S)-2-[[2-(2-methylphenyl)-4-[(5-pyridin-4-ylfuran-2-yl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 44266980
(2S)-2-[[4-[(E)-2-[4-[(3,5-difluorophenyl)methoxy]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375409
(S)-2-{[4''-Methyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10527556
[4-(3-Pyridyloxymethyl)-2-phenylbenzoyl]methionine
CID 10694218
(S)-2-{[3''-Methoxy-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10695521
(S)-2-{[4-Ethyl-2''-methyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10696017
(S)-2-{[2''-Methyl-4-pentyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10697307
(S)-2-{[3''-Methyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10718395
(S)-2-{[4-Isobutyl-2''-methyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10744187

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one?
The IUPAC name of 3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one (CID 157304165) is 3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one?
The canonical SMILES for 3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one is CC(N)c1ccc(C(=O)Cc2ccncc2F)cc1-c1cccc(OCCSC2CCOC2=O)c1.
What is the InChIKey of 3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one?
The InChIKey is BCGDTCQNZDOQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c1-17(29)22-6-5-20(25(31)15-19-7-9-30-16-24(19)28)14-23(22)18-3-2-4-21(13-18)33-11-12-35-26-8-10-34-27(26)32/h2-7,9,13-14,16-17,26H,8,10-12,15,29H2,1H3.
What are the key properties of 3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one?
3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one has a molecular weight of 494.59 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(1-aminoethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenoxy]ethylsulfanyl]oxolan-2-one is sourced from PubChem (CID 157304165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).