[3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

C26H33N3O3S — CID 166686707

IUPAC[3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(NSN2CCC3(CC3)C2)c1
InChIInChI=1S/C26H33N3O3S/c1-18-7-8-19(2)22(13-18)25(30)28-15-23(31-3)24(16-28)32-21-6-4-5-20(14-21)27-33-29-12-11-26(17-29)9-10-26/h4-8,13-14,23-24,27H,9-12,15-17H2,1-3H3
InChIKeyMUKYJQAUKFQWBL-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.68
Rot. Bonds7

About [3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

[3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 166686707) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is [3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
PubChem CID166686707
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name[3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(NSN2CCC3(CC3)C2)c1
InChIInChI=1S/C26H33N3O3S/c1-18-7-8-19(2)22(13-18)25(30)28-15-23(31-3)24(16-28)32-21-6-4-5-20(14-21)27-33-29-12-11-26(17-29)9-10-26/h4-8,13-14,23-24,27H,9-12,15-17H2,1-3H3
InChIKeyMUKYJQAUKFQWBL-UHFFFAOYSA-N
XLogP4.68
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (CID 166686707) is [3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(NSN2CCC3(CC3)C2)c1.
What is the InChIKey of [3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is MUKYJQAUKFQWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-18-7-8-19(2)22(13-18)25(30)28-15-23(31-3)24(16-28)32-21-6-4-5-20(14-21)27-33-29-12-11-26(17-29)9-10-26/h4-8,13-14,23-24,27H,9-12,15-17H2,1-3H3.
What are the key properties of [3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
[3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 467.64 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 166686707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).