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

C20H21N5OS2 — CID 2428145

IUPAC2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESCOc1ccc(N2CCN(Cn3nc4sc5ccccc5n4c3=S)CC2)cc1
InChIInChI=1S/C20H21N5OS2/c1-26-16-8-6-15(7-9-16)23-12-10-22(11-13-23)14-24-20(27)25-17-4-2-3-5-18(17)28-19(25)21-24/h2-9H,10-14H2,1H3
InChIKeyUKDQJLCEAQFKFP-UHFFFAOYSA-N
MW411.56 g/mol
LogP3.87
Rot. Bonds4

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

2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (PubChem CID 2428145) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
PubChem CID2428145
Molecular FormulaC20H21N5OS2
Molecular Weight411.56 g/mol
Exact Mass411.12
IUPAC Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESCOc1ccc(N2CCN(Cn3nc4sc5ccccc5n4c3=S)CC2)cc1
InChIInChI=1S/C20H21N5OS2/c1-26-16-8-6-15(7-9-16)23-12-10-22(11-13-23)14-24-20(27)25-17-4-2-3-5-18(17)28-19(25)21-24/h2-9H,10-14H2,1H3
InChIKeyUKDQJLCEAQFKFP-UHFFFAOYSA-N
XLogP3.87
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 27077059
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17422926
1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 2395486
1-(4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazole-2-thione
CID 46809593
5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55859948
4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55861236
3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18076298
5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 78904498
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
2,6-bis[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
CID 5303094
1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile
CID 86776623

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (CID 2428145) is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is COc1ccc(N2CCN(Cn3nc4sc5ccccc5n4c3=S)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The InChIKey is UKDQJLCEAQFKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS2/c1-26-16-8-6-15(7-9-16)23-12-10-22(11-13-23)14-24-20(27)25-17-4-2-3-5-18(17)28-19(25)21-24/h2-9H,10-14H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione has a molecular weight of 411.56 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is sourced from PubChem (CID 2428145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).