2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C24H30N4O3S — CID 12073485

IUPAC2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CC(O)COc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H30N4O3S/c1-17-6-5-7-18(2)23(17)26-22(30)15-28-12-10-27(11-13-28)14-19(29)16-31-24-25-20-8-3-4-9-21(20)32-24/h3-9,19,29H,10-16H2,1-2H3,(H,26,30)
InChIKeyQJOYTGCZTPWACL-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.91
Rot. Bonds8

About 2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 12073485) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID12073485
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CC(O)COc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H30N4O3S/c1-17-6-5-7-18(2)23(17)26-22(30)15-28-12-10-27(11-13-28)14-19(29)16-31-24-25-20-8-3-4-9-21(20)32-24/h3-9,19,29H,10-16H2,1-2H3,(H,26,30)
InChIKeyQJOYTGCZTPWACL-UHFFFAOYSA-N
XLogP2.91
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide
CID 69363510
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25160824
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2,3,4,5-tetradeuterio-6-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 25227266
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]acetamide
CID 45281353
2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39951217
N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 10299739
2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27851152
2,3-dihydroxybutanedioic acid;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 45280732
2-[4-[3-(1,3-benzoxazol-2-ylamino)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 10203466
N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide
CID 20754885
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]piperazin-1-yl]acetamide;molecular hydrogen
CID 162137892
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-4-(2-methylphenyl)butyl]piperazin-1-yl]acetamide
CID 142082035

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 12073485) is 2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(CC(O)COc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is QJOYTGCZTPWACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-17-6-5-7-18(2)23(17)26-22(30)15-28-12-10-27(11-13-28)14-19(29)16-31-24-25-20-8-3-4-9-21(20)32-24/h3-9,19,29H,10-16H2,1-2H3,(H,26,30).
What are the key properties of 2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 454.60 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 12073485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).