2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide

C22H26N4OS — CID 9390810

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C22H26N4OS/c1-16-11-17(2)13-18(12-16)23-21(27)14-25-7-9-26(10-8-25)15-22-24-19-5-3-4-6-20(19)28-22/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,23,27)
InChIKeyRUEXHBWUYWPFCH-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.67
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 9390810) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID9390810
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C22H26N4OS/c1-16-11-17(2)13-18(12-16)23-21(27)14-25-7-9-26(10-8-25)15-22-24-19-5-3-4-6-20(19)28-22/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,23,27)
InChIKeyRUEXHBWUYWPFCH-UHFFFAOYSA-N
XLogP3.67
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 112769547
N-(2-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetamide
CID 9391097
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-pentylacetamide
CID 8693755
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9390295
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 32680776
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9390698
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3,5-difluorophenyl)acetamide
CID 138993730
N-(3,5-dimethylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 8720543
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 112771056

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide (CID 9390810) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is RUEXHBWUYWPFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16-11-17(2)13-18(12-16)23-21(27)14-25-7-9-26(10-8-25)15-22-24-19-5-3-4-6-20(19)28-22/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,23,27).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 394.54 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 9390810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).