2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C22H28N4O3S — CID 2945485

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC1CCc2nc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2C1
InChIInChI=1S/C22H28N4O3S/c1-15-2-4-17-20(10-15)30-22(23-17)24-21(27)13-26-8-6-25(7-9-26)12-16-3-5-18-19(11-16)29-14-28-18/h3,5,11,15H,2,4,6-10,12-14H2,1H3,(H,23,24,27)
InChIKeyXAGNLBUSNVEALG-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.75
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2945485) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID2945485
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC1CCc2nc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2C1
InChIInChI=1S/C22H28N4O3S/c1-15-2-4-17-20(10-15)30-22(23-17)24-21(27)13-26-8-6-25(7-9-26)12-16-3-5-18-19(11-16)29-14-28-18/h3,5,11,15H,2,4,6-10,12-14H2,1H3,(H,23,24,27)
InChIKeyXAGNLBUSNVEALG-UHFFFAOYSA-N
XLogP2.75
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 2945485) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CC1CCc2nc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2C1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is XAGNLBUSNVEALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15-2-4-17-20(10-15)30-22(23-17)24-21(27)13-26-8-6-25(7-9-26)12-16-3-5-18-19(11-16)29-14-28-18/h3,5,11,15H,2,4,6-10,12-14H2,1H3,(H,23,24,27).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 428.56 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 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-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2945485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).