1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione

C15H17N3O2S — CID 104632279

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)CN(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C15H17N3O2S/c1-9(2)14-15(20)18(7-12(19)17-14)8-13-16-10-5-3-4-6-11(10)21-13/h3-6,9,14H,7-8H2,1-2H3,(H,17,19)
InChIKeyBEEBVRPKYVNNBN-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.78
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione

1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione (PubChem CID 104632279) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione
PubChem CID104632279
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)CN(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C15H17N3O2S/c1-9(2)14-15(20)18(7-12(19)17-14)8-13-16-10-5-3-4-6-11(10)21-13/h3-6,9,14H,7-8H2,1-2H3,(H,17,19)
InChIKeyBEEBVRPKYVNNBN-UHFFFAOYSA-N
XLogP1.78
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione
CID 64881106
1-(1,3-benzothiazol-2-ylmethyl)-5,5-dimethylimidazolidine-2,4-dione
CID 104632098
2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 104632195
1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 104632290
4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
CID 168700336
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione
CID 72926617
1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one
CID 144620733
1-(1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-ol
CID 114337855
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2701734
1-phenyl-3-propan-2-ylpiperazine-2,5-dione
CID 64958767
1-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]imidazolidin-2-one
CID 95585798

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione (CID 104632279) is 1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione is CC(C)C1NC(=O)CN(Cc2nc3ccccc3s2)C1=O.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione?
The InChIKey is BEEBVRPKYVNNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9(2)14-15(20)18(7-12(19)17-14)8-13-16-10-5-3-4-6-11(10)21-13/h3-6,9,14H,7-8H2,1-2H3,(H,17,19).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione?
1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione has a molecular weight of 303.39 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 104632279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).