N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide

C19H21N5O3S2 — CID 171364462

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)sc2c1
InChIInChI=1S/C19H21N5O3S2/c1-29(26,27)14-5-6-15-16(12-14)28-19(21-15)22-18(25)13-23-8-10-24(11-9-23)17-4-2-3-7-20-17/h2-7,12H,8-11,13H2,1H3,(H,21,22,25)
InChIKeyJCAFEASZAQLUEV-UHFFFAOYSA-N
MW431.54 g/mol
LogP1.86
Rot. Bonds5

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (PubChem CID 171364462) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
PubChem CID171364462
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)sc2c1
InChIInChI=1S/C19H21N5O3S2/c1-29(26,27)14-5-6-15-16(12-14)28-19(21-15)22-18(25)13-23-8-10-24(11-9-23)17-4-2-3-7-20-17/h2-7,12H,8-11,13H2,1H3,(H,21,22,25)
InChIKeyJCAFEASZAQLUEV-UHFFFAOYSA-N
XLogP1.86
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
N-(3-methylsulfonylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8618487
2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid
CID 171668780
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 51861771
2-(4-phenylpiperazin-1-yl)-N-[2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
CID 15180013
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 3568652
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
N-(4,6-dimethoxypyrimidin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 17496713
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17066546

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (CID 171364462) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide is CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is JCAFEASZAQLUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-29(26,27)14-5-6-15-16(12-14)28-19(21-15)22-18(25)13-23-8-10-24(11-9-23)17-4-2-3-7-20-17/h2-7,12H,8-11,13H2,1H3,(H,21,22,25).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 431.54 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 171364462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).