2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C26H28N4O3S — CID 46393626

IUPAC2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nccnc1N1CCC(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H28N4O3S/c31-24(29-21-6-7-22-23(17-21)33-15-14-32-22)18-34-26-25(27-10-11-28-26)30-12-8-20(9-13-30)16-19-4-2-1-3-5-19/h1-7,10-11,17,20H,8-9,12-16,18H2,(H,29,31)
InChIKeyUHWPZAXLEGMOEX-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.44
Rot. Bonds7

About 2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 46393626) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID46393626
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nccnc1N1CCC(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H28N4O3S/c31-24(29-21-6-7-22-23(17-21)33-15-14-32-22)18-34-26-25(27-10-11-28-26)30-12-8-20(9-13-30)16-19-4-2-1-3-5-19/h1-7,10-11,17,20H,8-9,12-16,18H2,(H,29,31)
InChIKeyUHWPZAXLEGMOEX-UHFFFAOYSA-N
XLogP4.44
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 46393622
2-(4-benzylpiperidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 4824495
2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 23936819
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide
CID 55334512
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 26006845
2-(2-benzylazetidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 167848545
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121110131
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121107781
N-(3-methylsulfanylphenyl)-2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetamide
CID 46393605
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2573432

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 46393626) is 2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSc1nccnc1N1CCC(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is UHWPZAXLEGMOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c31-24(29-21-6-7-22-23(17-21)33-15-14-32-22)18-34-26-25(27-10-11-28-26)30-12-8-20(9-13-30)16-19-4-2-1-3-5-19/h1-7,10-11,17,20H,8-9,12-16,18H2,(H,29,31).
What are the key properties of 2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 476.60 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 46393626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).