3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione

C17H19N5O3S — CID 72902809

IUPAC3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione
SMILESO=C(CN1C(=O)CCNC1=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H19N5O3S/c23-14-5-6-18-16(25)22(14)11-15(24)20-7-9-21(10-8-20)17-19-12-3-1-2-4-13(12)26-17/h1-4H,5-11H2,(H,18,25)
InChIKeyFXLBHMVBNRZNTE-UHFFFAOYSA-N
MW373.44 g/mol
LogP0.89
Rot. Bonds3

About 3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione

3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione (PubChem CID 72902809) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione
PubChem CID72902809
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione
SMILESO=C(CN1C(=O)CCNC1=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H19N5O3S/c23-14-5-6-18-16(25)22(14)11-15(24)20-7-9-21(10-8-20)17-19-12-3-1-2-4-13(12)26-17/h1-4H,5-11H2,(H,18,25)
InChIKeyFXLBHMVBNRZNTE-UHFFFAOYSA-N
XLogP0.89
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione
CID 72926617
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
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]-pyridazin-4-ylmethanone
CID 86285492
[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
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7539840
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone
CID 118777319
3-[2-oxo-2-(4-phenylmethoxypiperidin-1-yl)ethyl]-1,3-diazinane-2,4-dione
CID 30868663

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione (CID 72902809) is 3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione is O=C(CN1C(=O)CCNC1=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione?
The InChIKey is FXLBHMVBNRZNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c23-14-5-6-18-16(25)22(14)11-15(24)20-7-9-21(10-8-20)17-19-12-3-1-2-4-13(12)26-17/h1-4H,5-11H2,(H,18,25).
What are the key properties of 3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione?
3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione has a molecular weight of 373.44 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 72902809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).