2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C23H26N4O3S — CID 30623164

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESO=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H26N4O3S/c28-22(24-13-17-16-29-19-6-2-3-7-20(19)30-17)14-26-9-11-27(12-10-26)15-23-25-18-5-1-4-8-21(18)31-23/h1-8,17H,9-16H2,(H,24,28)/t17-/m1/s1
InChIKeyBZGGPSBTGKAZLJ-QGZVFWFLSA-N
MW438.55 g/mol
LogP2.37
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 30623164) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID30623164
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESO=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H26N4O3S/c28-22(24-13-17-16-29-19-6-2-3-7-20(19)30-17)14-26-9-11-27(12-10-26)15-23-25-18-5-1-4-8-21(18)31-23/h1-8,17H,9-16H2,(H,24,28)/t17-/m1/s1
InChIKeyBZGGPSBTGKAZLJ-QGZVFWFLSA-N
XLogP2.37
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]acetamide
CID 30623325
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 124787727
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18166372
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9206239
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 18136692
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9390295
(2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide
CID 129366387
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pentylacetamide
CID 8693755
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9390698
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 118785450
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]acetamide
CID 75413363
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 112798567

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 30623164) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is BZGGPSBTGKAZLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-22(24-13-17-16-29-19-6-2-3-7-20(19)30-17)14-26-9-11-27(12-10-26)15-23-25-18-5-1-4-8-21(18)31-23/h1-8,17H,9-16H2,(H,24,28)/t17-/m1/s1.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 30623164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).