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

C23H33N3O5S — CID 30633266

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H33N3O5S/c27-23(26(19-3-1-2-4-19)20-7-12-32(28,29)16-20)15-25-10-8-24(9-11-25)14-18-5-6-21-22(13-18)31-17-30-21/h5-6,13,19-20H,1-4,7-12,14-17H2/t20-/m0/s1
InChIKeyPZWRCBABFGLBNG-FQEVSTJZSA-N
MW463.60 g/mol
LogP1.49
Rot. Bonds6

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 30633266) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID30633266
Molecular FormulaC23H33N3O5S
Molecular Weight463.60 g/mol
Exact Mass463.21
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H33N3O5S/c27-23(26(19-3-1-2-4-19)20-7-12-32(28,29)16-20)15-25-10-8-24(9-11-25)14-18-5-6-21-22(13-18)31-17-30-21/h5-6,13,19-20H,1-4,7-12,14-17H2/t20-/m0/s1
InChIKeyPZWRCBABFGLBNG-FQEVSTJZSA-N
XLogP1.49
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30627398
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 30624862
(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
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 30639729
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 17413435
2-(4-cyanopiperidin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 48940020
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
CID 15925791
N-[1-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 43061886

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 30633266) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is PZWRCBABFGLBNG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33N3O5S/c27-23(26(19-3-1-2-4-19)20-7-12-32(28,29)16-20)15-25-10-8-24(9-11-25)14-18-5-6-21-22(13-18)31-17-30-21/h5-6,13,19-20H,1-4,7-12,14-17H2/t20-/m0/s1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 463.60 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 30633266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).