(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one

C22H23N5OS2 — CID 29247392

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1nnc2sc3ccccc3n12)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23N5OS2/c1-16(29-21-23-24-22-27(21)18-9-5-6-10-19(18)30-22)20(28)26-13-11-25(12-14-26)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3/t16-/m0/s1
InChIKeyJLKXTZCSMWCJDB-INIZCTEOSA-N
MW437.59 g/mol
LogP3.77
Rot. Bonds5

About (2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one

(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one (PubChem CID 29247392) has the molecular formula C22H23N5OS2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
PubChem CID29247392
Molecular FormulaC22H23N5OS2
Molecular Weight437.59 g/mol
Exact Mass437.13
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1nnc2sc3ccccc3n12)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23N5OS2/c1-16(29-21-23-24-22-27(21)18-9-5-6-10-19(18)30-22)20(28)26-13-11-25(12-14-26)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3/t16-/m0/s1
InChIKeyJLKXTZCSMWCJDB-INIZCTEOSA-N
XLogP3.77
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid
CID 2772437
(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895495
(2S)-1-(2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 2661767
1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 24523159
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324302
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324299
1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17400529
N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 55418811
4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42982467
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 27955077
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 24647637
(2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide
CID 2446513

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one (CID 29247392) is (2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one is C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one?
The InChIKey is JLKXTZCSMWCJDB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N5OS2/c1-16(29-21-23-24-22-27(21)18-9-5-6-10-19(18)30-22)20(28)26-13-11-25(12-14-26)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one?
(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one has a molecular weight of 437.59 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one is sourced from PubChem (CID 29247392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).