[2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C22H28ClN3O3 — CID 68502387

IUPAC[2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1coc(-c2ccc(OCCCCl)cc2)n1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C22H28ClN3O3/c23-10-4-14-28-19-8-6-17(7-9-19)21-24-20(16-29-21)22(27)26-13-3-5-18(26)15-25-11-1-2-12-25/h6-9,16,18H,1-5,10-15H2/t18-/m0/s1
InChIKeyXWSQYFJDRUTWDS-SFHVURJKSA-N
MW417.94 g/mol
LogP4.05
Rot. Bonds8

About [2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 68502387) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is [2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID68502387
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name[2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1coc(-c2ccc(OCCCCl)cc2)n1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C22H28ClN3O3/c23-10-4-14-28-19-8-6-17(7-9-19)21-24-20(16-29-21)22(27)26-13-3-5-18(26)15-25-11-1-2-12-25/h6-9,16,18H,1-5,10-15H2/t18-/m0/s1
InChIKeyXWSQYFJDRUTWDS-SFHVURJKSA-N
XLogP4.05
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11959935
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
CID 11960424
[4-[3-(cyclopentylamino)propoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640628
[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 120949956
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
CID 59457498
[4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 11960425
2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate
CID 150165105
(2-ethylpiperidin-1-yl)-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 45169442
[4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18354764

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 68502387) is [2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1coc(-c2ccc(OCCCCl)cc2)n1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XWSQYFJDRUTWDS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c23-10-4-14-28-19-8-6-17(7-9-19)21-24-20(16-29-21)22(27)26-13-3-5-18(26)15-25-11-1-2-12-25/h6-9,16,18H,1-5,10-15H2/t18-/m0/s1.
What are the key properties of [2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 417.94 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-chloropropoxy)phenyl]-1,3-oxazol-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68502387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).