1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone

C23H23N5OS2 — CID 645655

IUPAC1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc2scc(-c3ccccc3)n12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H23N5OS2/c29-21(27-13-11-26(12-14-27)15-18-7-3-1-4-8-18)17-31-23-25-24-22-28(23)20(16-30-22)19-9-5-2-6-10-19/h1-10,16H,11-15,17H2
InChIKeyGXMHEYSMTNCBTI-UHFFFAOYSA-N
MW449.61 g/mol
LogP3.89
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone (PubChem CID 645655) has the molecular formula C23H23N5OS2 and a molecular weight of 449.61 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
PubChem CID645655
Molecular FormulaC23H23N5OS2
Molecular Weight449.61 g/mol
Exact Mass449.13
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc2scc(-c3ccccc3)n12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H23N5OS2/c29-21(27-13-11-26(12-14-27)15-18-7-3-1-4-8-18)17-31-23-25-24-22-28(23)20(16-30-22)19-9-5-2-6-10-19/h1-10,16H,11-15,17H2
InChIKeyGXMHEYSMTNCBTI-UHFFFAOYSA-N
XLogP3.89
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 3245845
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(5-phenyl-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 651249
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
CID 652564
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[4-(4-phenyl-thiazol-2-yl)-piperazin-1-yl]-acetamide
CID 653565
2-[[5-(4-methylphenyl)-3-thiazolo[2,3-c][1,2,4]triazolyl]thio]-N-(6-methyl-2-pyridinyl)acetamide
CID 655526
N-Benzyl-2-{4-ethyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1440557
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2201624
2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]thio}-N-(5-phenyl-1,2,4-thiadiazol-3-yl)acetamide
CID 2212701
N-(3-methylphenyl)-2-({5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl}sulfanyl)acetamide
CID 2241359
1-(2-Methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 2931007
N-[5-(4-Methylphenyl)-1,2,4-thiadiazol-3-YL]-2-({5-phenyl-[1,2,4]triazolo[3,4-B][1,3]thiazol-3-YL}sulfanyl)acetamide
CID 4256680
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(4-phenylthiazol-2-yl)piperazine-1-carboxamide
CID 44562223

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone (CID 645655) is 1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc2scc(-c3ccccc3)n12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
The InChIKey is GXMHEYSMTNCBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS2/c29-21(27-13-11-26(12-14-27)15-18-7-3-1-4-8-18)17-31-23-25-24-22-28(23)20(16-30-22)19-9-5-2-6-10-19/h1-10,16H,11-15,17H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone has a molecular weight of 449.61 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 645655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).