[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone

C16H21N3O3S — CID 110757203

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
SMILESO=C(C1CSCN1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H21N3O3S/c20-16(13-9-23-10-17-13)19-5-3-18(4-6-19)8-12-1-2-14-15(7-12)22-11-21-14/h1-2,7,13,17H,3-6,8-11H2
InChIKeyHGDJHDIOWOZUFD-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.72
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone (PubChem CID 110757203) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
PubChem CID110757203
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
SMILESO=C(C1CSCN1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H21N3O3S/c20-16(13-9-23-10-17-13)19-5-3-18(4-6-19)8-12-1-2-14-15(7-12)22-11-21-14/h1-2,7,13,17H,3-6,8-11H2
InChIKeyHGDJHDIOWOZUFD-UHFFFAOYSA-N
XLogP0.72
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(pyridin-4-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 60937367
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(4R)-1,3-thiazolidin-4-yl]methanone
CID 124687871
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone
CID 42745633
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 60936897
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one
CID 42745438
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone (CID 110757203) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone is O=C(C1CSCN1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone?
The InChIKey is HGDJHDIOWOZUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c20-16(13-9-23-10-17-13)19-5-3-18(4-6-19)8-12-1-2-14-15(7-12)22-11-21-14/h1-2,7,13,17H,3-6,8-11H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone has a molecular weight of 335.43 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 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]-(1,3-thiazolidin-4-yl)methanone is sourced from PubChem (CID 110757203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).