2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C23H29N3O3S — CID 9034996

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H29N3O3S/c1-18-2-5-20(6-3-18)30-13-8-24-23(27)16-26-11-9-25(10-12-26)15-19-4-7-21-22(14-19)29-17-28-21/h2-7,14H,8-13,15-17H2,1H3,(H,24,27)
InChIKeyRLJOKJDPXXZIAO-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.75
Rot. Bonds8

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 9034996) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID9034996
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H29N3O3S/c1-18-2-5-20(6-3-18)30-13-8-24-23(27)16-26-11-9-25(10-12-26)15-19-4-7-21-22(14-19)29-17-28-21/h2-7,14H,8-13,15-17H2,1H3,(H,24,27)
InChIKeyRLJOKJDPXXZIAO-UHFFFAOYSA-N
XLogP2.75
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8559428
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8531374
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8531521
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2571773
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 86882821
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-(tert-butylcarbamoyl)acetamide
CID 2697732
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 9034996) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is RLJOKJDPXXZIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-18-2-5-20(6-3-18)30-13-8-24-23(27)16-26-11-9-25(10-12-26)15-19-4-7-21-22(14-19)29-17-28-21/h2-7,14H,8-13,15-17H2,1H3,(H,24,27).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 427.57 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 9034996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).