2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C13H16N4OS — CID 24760998

IUPAC2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESNCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C13H16N4OS/c14-9-12(18)16-5-7-17(8-6-16)13-15-10-3-1-2-4-11(10)19-13/h1-4H,5-9,14H2
InChIKeyYLEOZRJQIHYJCW-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.90
Rot. Bonds2

About 2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 24760998) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID24760998
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESNCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C13H16N4OS/c14-9-12(18)16-5-7-17(8-6-16)13-15-10-3-1-2-4-11(10)19-13/h1-4H,5-9,14H2
InChIKeyYLEOZRJQIHYJCW-UHFFFAOYSA-N
XLogP0.90
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 70738719
3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione
CID 72902809
1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone
CID 118791407
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70730594
N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide
CID 155161735
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95882648
1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
CID 99981520

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 24760998) is 2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is NCC(=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is YLEOZRJQIHYJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c14-9-12(18)16-5-7-17(8-6-16)13-15-10-3-1-2-4-11(10)19-13/h1-4H,5-9,14H2.
What are the key properties of 2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 276.36 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24760998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).