[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone

C19H23N3O5 — CID 97146184

IUPAC[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2coc(COc3ccc4c(c3)OCO4)n2)CCN1C
InChIInChI=1S/C19H23N3O5/c1-3-13-9-22(7-6-21(13)2)19(23)15-10-25-18(20-15)11-24-14-4-5-16-17(8-14)27-12-26-16/h4-5,8,10,13H,3,6-7,9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyZKFJHKWAAMHBFH-ZDUSSCGKSA-N
MW373.41 g/mol
LogP2.15
Rot. Bonds5

About [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone

[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone (PubChem CID 97146184) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone
PubChem CID97146184
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2coc(COc3ccc4c(c3)OCO4)n2)CCN1C
InChIInChI=1S/C19H23N3O5/c1-3-13-9-22(7-6-21(13)2)19(23)15-10-25-18(20-15)11-24-14-4-5-16-17(8-14)27-12-26-16/h4-5,8,10,13H,3,6-7,9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyZKFJHKWAAMHBFH-ZDUSSCGKSA-N
XLogP2.15
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 56713168
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 95226335
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone
CID 45204572
(3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one
CID 97153374
2-(1,3-benzodioxol-5-yloxymethyl)-N,N-dimethyl-1,3-oxazole-4-carboxamide
CID 42460835
(2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide
CID 72863659
2-(1,3-benzodioxol-5-yloxymethyl)-N,N-dipropyl-1,3-oxazole-4-carboxamide
CID 72923758
2-(1,3-benzodioxol-5-yloxymethyl)-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 25377105
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42830809
[(3R)-3-ethylpiperazin-1-yl]-[2-[(7-methoxynaphthalen-2-yl)oxymethyl]-1,3-oxazol-4-yl]methanone
CID 95217264
[2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45229409
2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 72858622

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone (CID 97146184) is [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone is CC[C@H]1CN(C(=O)c2coc(COc3ccc4c(c3)OCO4)n2)CCN1C.
What is the InChIKey of [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone?
The InChIKey is ZKFJHKWAAMHBFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-3-13-9-22(7-6-21(13)2)19(23)15-10-25-18(20-15)11-24-14-4-5-16-17(8-14)27-12-26-16/h4-5,8,10,13H,3,6-7,9,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone?
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone has a molecular weight of 373.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 97146184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).