(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone

C24H31N3O3S — CID 166686648

IUPAC(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(NSN2CCCC2)c1
InChIInChI=1S/C24H31N3O3S/c1-17-9-10-18(2)21(13-17)24(28)26-15-22(29-3)23(16-26)30-20-8-6-7-19(14-20)25-31-27-11-4-5-12-27/h6-10,13-14,22-23,25H,4-5,11-12,15-16H2,1-3H3
InChIKeyRVPKCAXCIKPUMZ-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.29
Rot. Bonds7

About (2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone

(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 166686648) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
PubChem CID166686648
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(NSN2CCCC2)c1
InChIInChI=1S/C24H31N3O3S/c1-17-9-10-18(2)21(13-17)24(28)26-15-22(29-3)23(16-26)30-20-8-6-7-19(14-20)25-31-27-11-4-5-12-27/h6-10,13-14,22-23,25H,4-5,11-12,15-16H2,1-3H3
InChIKeyRVPKCAXCIKPUMZ-UHFFFAOYSA-N
XLogP4.29
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.29
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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Related Compounds

(2,5-dimethylphenyl)-[3-methoxy-4-[3-[(3-methylpyrrolidin-1-yl)sulfanylamino]phenoxy]pyrrolidin-1-yl]methanone
CID 166686500
[3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166686707
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
CID 155386513
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide
CID 166686700
N-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
[3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166686643
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 161347855
(2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 155356189
[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 155386449
(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 150768054

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone (CID 166686648) is (2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone is COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(NSN2CCCC2)c1.
What is the InChIKey of (2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone?
The InChIKey is RVPKCAXCIKPUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-17-9-10-18(2)21(13-17)24(28)26-15-22(29-3)23(16-26)30-20-8-6-7-19(14-20)25-31-27-11-4-5-12-27/h6-10,13-14,22-23,25H,4-5,11-12,15-16H2,1-3H3.
What are the key properties of (2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone?
(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 441.60 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166686648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).