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

C22H26N4O2S — CID 9390698

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H26N4O2S/c1-28-19-8-4-2-6-17(19)14-23-21(27)15-25-10-12-26(13-11-25)16-22-24-18-7-3-5-9-20(18)29-22/h2-9H,10-16H2,1H3,(H,23,27)
InChIKeyDUUFUFICHWUTTG-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.74
Rot. Bonds7

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

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 9390698) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID9390698
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H26N4O2S/c1-28-19-8-4-2-6-17(19)14-23-21(27)15-25-10-12-26(13-11-25)16-22-24-18-7-3-5-9-20(18)29-22/h2-9H,10-16H2,1H3,(H,23,27)
InChIKeyDUUFUFICHWUTTG-UHFFFAOYSA-N
XLogP2.74
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 112771056
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 112769547
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-(2,2,2-trifluoroethyl)acetamide
CID 9390295
N-[(2-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 8901770
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 39912279
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
2-(azocan-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 51170947
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9390810
ethyl 4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932090

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 9390698) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is DUUFUFICHWUTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-28-19-8-4-2-6-17(19)14-23-21(27)15-25-10-12-26(13-11-25)16-22-24-18-7-3-5-9-20(18)29-22/h2-9H,10-16H2,1H3,(H,23,27).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 9390698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).