[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone

C20H25N3O6S — CID 90504217

IUPAC[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C3(C(=O)N4CCN(S(C)(=O)=O)CC4)CC3)no2)cc1OC
InChIInChI=1S/C20H25N3O6S/c1-27-15-5-4-14(12-17(15)28-2)16-13-18(21-29-16)20(6-7-20)19(24)22-8-10-23(11-9-22)30(3,25)26/h4-5,12-13H,6-11H2,1-3H3
InChIKeyDKCNKSFLRYJVLJ-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.49
Rot. Bonds6

About [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone

[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 90504217) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID90504217
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C3(C(=O)N4CCN(S(C)(=O)=O)CC4)CC3)no2)cc1OC
InChIInChI=1S/C20H25N3O6S/c1-27-15-5-4-14(12-17(15)28-2)16-13-18(21-29-16)20(6-7-20)19(24)22-8-10-23(11-9-22)30(3,25)26/h4-5,12-13H,6-11H2,1-3H3
InChIKeyDKCNKSFLRYJVLJ-UHFFFAOYSA-N
XLogP1.49
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 90503978
ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 90503998
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]methanone
CID 90504215
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-methylcyclopropane-1-carboxamide
CID 90504008
[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 90504194
1-[4-[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 90503872
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-sulfamoylphenyl)cyclopropane-1-carboxamide
CID 90504108
[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 90503702
1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]methanone
CID 90503970
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 90504130
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 90504172
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 90504070

Frequently Asked Questions

What is the IUPAC name of [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 90504217) is [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone is COc1ccc(-c2cc(C3(C(=O)N4CCN(S(C)(=O)=O)CC4)CC3)no2)cc1OC.
What is the InChIKey of [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is DKCNKSFLRYJVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-27-15-5-4-14(12-17(15)28-2)16-13-18(21-29-16)20(6-7-20)19(24)22-8-10-23(11-9-22)30(3,25)26/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 435.50 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 90504217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).