[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone

C21H25N3O4 — CID 92706694

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone
SMILESC[C@@H]1CCc2onc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C1
InChIInChI=1S/C21H25N3O4/c1-14-2-4-17-16(10-14)20(22-28-17)21(25)24-8-6-23(7-9-24)12-15-3-5-18-19(11-15)27-13-26-18/h3,5,11,14H,2,4,6-10,12-13H2,1H3/t14-/m1/s1
InChIKeyNJEKDSUJWHVAHY-CQSZACIVSA-N
MW383.45 g/mol
LogP2.49
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone (PubChem CID 92706694) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone
PubChem CID92706694
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone
SMILESC[C@@H]1CCc2onc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C1
InChIInChI=1S/C21H25N3O4/c1-14-2-4-17-16(10-14)20(22-28-17)21(25)24-8-6-23(7-9-24)12-15-3-5-18-19(11-15)27-13-26-18/h3,5,11,14H,2,4,6-10,12-13H2,1H3/t14-/m1/s1
InChIKeyNJEKDSUJWHVAHY-CQSZACIVSA-N
XLogP2.49
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389036
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 40976018
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 17096062
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
CID 25440664
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone (CID 92706694) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone is C[C@@H]1CCc2onc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone?
The InChIKey is NJEKDSUJWHVAHY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-2-4-17-16(10-14)20(22-28-17)21(25)24-8-6-23(7-9-24)12-15-3-5-18-19(11-15)27-13-26-18/h3,5,11,14H,2,4,6-10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone has a molecular weight of 383.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone is sourced from PubChem (CID 92706694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).