1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone

C25H27N3O3S — CID 31489552

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
SMILESO=C(CN[C@@H](c1ccccc1)c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H27N3O3S/c29-24(16-26-25(23-7-4-14-32-23)20-5-2-1-3-6-20)28-12-10-27(11-13-28)17-19-8-9-21-22(15-19)31-18-30-21/h1-9,14-15,25-26H,10-13,16-18H2/t25-/m0/s1
InChIKeyGWMQWUGQVCYKFL-VWLOTQADSA-N
MW449.58 g/mol
LogP3.50
Rot. Bonds7

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone (PubChem CID 31489552) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
PubChem CID31489552
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
SMILESO=C(CN[C@@H](c1ccccc1)c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H27N3O3S/c29-24(16-26-25(23-7-4-14-32-23)20-5-2-1-3-6-20)28-12-10-27(11-13-28)17-19-8-9-21-22(15-19)31-18-30-21/h1-9,14-15,25-26H,10-13,16-18H2/t25-/m0/s1
InChIKeyGWMQWUGQVCYKFL-VWLOTQADSA-N
XLogP3.50
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone with MolForge

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 78694659
2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8864417
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea
CID 37165637
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone
CID 53049671
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724675
2-(benzhydrylamino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 55345495
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 94478472
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8868503
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8924830

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone (CID 31489552) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone is O=C(CN[C@@H](c1ccccc1)c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone?
The InChIKey is GWMQWUGQVCYKFL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-24(16-26-25(23-7-4-14-32-23)20-5-2-1-3-6-20)28-12-10-27(11-13-28)17-19-8-9-21-22(15-19)31-18-30-21/h1-9,14-15,25-26H,10-13,16-18H2/t25-/m0/s1.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone has a molecular weight of 449.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone is sourced from PubChem (CID 31489552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).