2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

C22H27N3O4S — CID 51869924

IUPAC2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCCN(CC(=O)N1CCN(C(=O)c2cccs2)CC1)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H27N3O4S/c1-2-23(14-17-16-28-18-6-3-4-7-19(18)29-17)15-21(26)24-9-11-25(12-10-24)22(27)20-8-5-13-30-20/h3-8,13,17H,2,9-12,14-16H2,1H3/t17-/m0/s1
InChIKeyJODHMTJVPZZRGP-KRWDZBQOSA-N
MW429.54 g/mol
LogP2.19
Rot. Bonds6

About 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 51869924) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID51869924
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCCN(CC(=O)N1CCN(C(=O)c2cccs2)CC1)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H27N3O4S/c1-2-23(14-17-16-28-18-6-3-4-7-19(18)29-17)15-21(26)24-9-11-25(12-10-24)22(27)20-8-5-13-30-20/h3-8,13,17H,2,9-12,14-16H2,1H3/t17-/m0/s1
InChIKeyJODHMTJVPZZRGP-KRWDZBQOSA-N
XLogP2.19
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate
CID 46562193
(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30784334
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-N-(2-methylphenyl)acetamide
CID 78787865
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
CID 41089059
2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8552435
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-thiophen-2-ylbutanamide
CID 9465275
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 6224199
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-morpholin-4-ylethanone
CID 7332710
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 51869924) is 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is CCN(CC(=O)N1CCN(C(=O)c2cccs2)CC1)C[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is JODHMTJVPZZRGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-2-23(14-17-16-28-18-6-3-4-7-19(18)29-17)15-21(26)24-9-11-25(12-10-24)22(27)20-8-5-13-30-20/h3-8,13,17H,2,9-12,14-16H2,1H3/t17-/m0/s1.
What are the key properties of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 429.54 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 51869924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).