2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione

C19H26N6S2 — CID 46697348

IUPAC2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione
SMILESCC(c1nc2ccccc2s1)N1CCN(Cn2ncn(C(C)C)c2=S)CC1
InChIInChI=1S/C19H26N6S2/c1-14(2)24-12-20-25(19(24)26)13-22-8-10-23(11-9-22)15(3)18-21-16-6-4-5-7-17(16)27-18/h4-7,12,14-15H,8-11,13H2,1-3H3
InChIKeyMGGUWGCADNIKPH-UHFFFAOYSA-N
MW402.59 g/mol
LogP3.94
Rot. Bonds5

About 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione

2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione (PubChem CID 46697348) has the molecular formula C19H26N6S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione
PubChem CID46697348
Molecular FormulaC19H26N6S2
Molecular Weight402.59 g/mol
Exact Mass402.17
IUPAC Name2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione
SMILESCC(c1nc2ccccc2s1)N1CCN(Cn2ncn(C(C)C)c2=S)CC1
InChIInChI=1S/C19H26N6S2/c1-14(2)24-12-20-25(19(24)26)13-22-8-10-23(11-9-22)15(3)18-21-16-6-4-5-7-17(16)27-18/h4-7,12,14-15H,8-11,13H2,1-3H3
InChIKeyMGGUWGCADNIKPH-UHFFFAOYSA-N
XLogP3.94
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 53.94
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-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
CID 46628729
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
2-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-N-pentan-3-ylacetamide
CID 30621769
2-[1-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 173279216
4-propan-2-yl-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 17459182
6-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 46628690
2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 63861175
(5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 98449345
2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 51869364
4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one
CID 167821157
3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 46638082
2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 34041760

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione (CID 46697348) is 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione is CC(c1nc2ccccc2s1)N1CCN(Cn2ncn(C(C)C)c2=S)CC1.
What is the InChIKey of 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione?
The InChIKey is MGGUWGCADNIKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6S2/c1-14(2)24-12-20-25(19(24)26)13-22-8-10-23(11-9-22)15(3)18-21-16-6-4-5-7-17(16)27-18/h4-7,12,14-15H,8-11,13H2,1-3H3.
What are the key properties of 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione?
2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione has a molecular weight of 402.59 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 46697348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).