2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide

C19H26N4O6S — CID 30624862

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O6S/c24-18(21-19(25)20-15-3-8-30(26,27)12-15)11-23-6-4-22(5-7-23)10-14-1-2-16-17(9-14)29-13-28-16/h1-2,9,15H,3-8,10-13H2,(H2,20,21,24,25)/t15-/m1/s1
InChIKeyFZLSPECJTRWZPG-OAHLLOKOSA-N
MW438.51 g/mol
LogP-0.45
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide (PubChem CID 30624862) has the molecular formula C19H26N4O6S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
PubChem CID30624862
Molecular FormulaC19H26N4O6S
Molecular Weight438.51 g/mol
Exact Mass438.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O6S/c24-18(21-19(25)20-15-3-8-30(26,27)12-15)11-23-6-4-22(5-7-23)10-14-1-2-16-17(9-14)29-13-28-16/h1-2,9,15H,3-8,10-13H2,(H2,20,21,24,25)/t15-/m1/s1
InChIKeyFZLSPECJTRWZPG-OAHLLOKOSA-N
XLogP-0.45
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 2697732
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30633266
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97077026
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 71911996
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
CID 92735204
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 30623286
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 8531597

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide (CID 30624862) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
The InChIKey is FZLSPECJTRWZPG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N4O6S/c24-18(21-19(25)20-15-3-8-30(26,27)12-15)11-23-6-4-22(5-7-23)10-14-1-2-16-17(9-14)29-13-28-16/h1-2,9,15H,3-8,10-13H2,(H2,20,21,24,25)/t15-/m1/s1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide has a molecular weight of 438.51 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide is sourced from PubChem (CID 30624862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).