2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

C18H19N5S3 — CID 46815897

IUPAC2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESS=c1n(CN2CCN(Cc3cccs3)CC2)nc2sc3ccccc3n12
InChIInChI=1S/C18H19N5S3/c24-18-22(19-17-23(18)15-5-1-2-6-16(15)26-17)13-21-9-7-20(8-10-21)12-14-4-3-11-25-14/h1-6,11H,7-10,12-13H2
InChIKeyCMHUKHBTMANTGY-UHFFFAOYSA-N
MW401.59 g/mol
LogP3.92
Rot. Bonds4

About 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (PubChem CID 46815897) has the molecular formula C18H19N5S3 and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.

Molecular Properties

Compound Name2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
PubChem CID46815897
Molecular FormulaC18H19N5S3
Molecular Weight401.59 g/mol
Exact Mass401.08
IUPAC Name2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESS=c1n(CN2CCN(Cc3cccs3)CC2)nc2sc3ccccc3n12
InChIInChI=1S/C18H19N5S3/c24-18-22(19-17-23(18)15-5-1-2-6-16(15)26-17)13-21-9-7-20(8-10-21)12-14-4-3-11-25-14/h1-6,11H,7-10,12-13H2
InChIKeyCMHUKHBTMANTGY-UHFFFAOYSA-N
XLogP3.92
TPSA28.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 43029562
3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione
CID 30245525
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 2428145
1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 718274
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
4-(thiophen-2-ylmethyl)piperazine-1-carbaldehyde
CID 60679812
1-(thiophen-2-ylmethyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-ylidene]amino]piperidin-4-imine
CID 139216002
1-(thiophen-2-ylmethyl)piperazine
CID 566208
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 43397030
2-methyl-3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]quinoxaline
CID 77085343
2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
CID 7911188

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The IUPAC name of 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (CID 46815897) is 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.
What is the SMILES notation for 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The canonical SMILES for 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is S=c1n(CN2CCN(Cc3cccs3)CC2)nc2sc3ccccc3n12.
What is the InChIKey of 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The InChIKey is CMHUKHBTMANTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S3/c24-18-22(19-17-23(18)15-5-1-2-6-16(15)26-17)13-21-9-7-20(8-10-21)12-14-4-3-11-25-14/h1-6,11H,7-10,12-13H2.
What are the key properties of 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione has a molecular weight of 401.59 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is sourced from PubChem (CID 46815897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).