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

C24H27N5O4S — CID 30623325

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]acetamide
SMILESO=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C24H27N5O4S/c30-22(27-24(31)25-13-17-16-32-19-6-2-3-7-20(19)33-17)14-28-9-11-29(12-10-28)15-23-26-18-5-1-4-8-21(18)34-23/h1-8,17H,9-16H2,(H2,25,27,30,31)/t17-/m1/s1
InChIKeyNBRXHKAUPQUOMX-QGZVFWFLSA-N
MW481.58 g/mol
LogP2.08
Rot. Bonds6

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

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]acetamide (PubChem CID 30623325) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 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]methylcarbamoyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]acetamide
PubChem CID30623325
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]acetamide
SMILESO=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C24H27N5O4S/c30-22(27-24(31)25-13-17-16-32-19-6-2-3-7-20(19)33-17)14-28-9-11-29(12-10-28)15-23-26-18-5-1-4-8-21(18)34-23/h1-8,17H,9-16H2,(H2,25,27,30,31)/t17-/m1/s1
InChIKeyNBRXHKAUPQUOMX-QGZVFWFLSA-N
XLogP2.08
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]methyl]acetamide
CID 30623164
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 112798567
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9206239
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
(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-(2,2,2-trifluoroethyl)acetamide
CID 9390295
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-pentylacetamide
CID 8693755
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 118785450
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N,N-dipropylacetamide
CID 112796921
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9390810

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]methylcarbamoyl]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]methylcarbamoyl]acetamide (CID 30623325) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]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]methylcarbamoyl]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]methylcarbamoyl]acetamide is O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC(=O)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]methylcarbamoyl]acetamide?
The InChIKey is NBRXHKAUPQUOMX-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N5O4S/c30-22(27-24(31)25-13-17-16-32-19-6-2-3-7-20(19)33-17)14-28-9-11-29(12-10-28)15-23-26-18-5-1-4-8-21(18)34-23/h1-8,17H,9-16H2,(H2,25,27,30,31)/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]methylcarbamoyl]acetamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]acetamide has a molecular weight of 481.58 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]methylcarbamoyl]acetamide is sourced from PubChem (CID 30623325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).