N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide

C22H24N6OS2 — CID 22109147

IUPACN-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1)NCc1ccccc1
InChIInChI=1S/C22H24N6OS2/c29-20(23-14-17-6-2-1-3-7-17)15-25-10-12-26(13-11-25)16-27-22(30)28-18-8-4-5-9-19(18)31-21(28)24-27/h1-9H,10-16H2,(H,23,29)
InChIKeyDMLSYAKITARYLF-UHFFFAOYSA-N
MW452.61 g/mol
LogP2.97
Rot. Bonds6

About N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide

N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 22109147) has the molecular formula C22H24N6OS2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide
PubChem CID22109147
Molecular FormulaC22H24N6OS2
Molecular Weight452.61 g/mol
Exact Mass452.15
IUPAC NameN-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1)NCc1ccccc1
InChIInChI=1S/C22H24N6OS2/c29-20(23-14-17-6-2-1-3-7-17)15-25-10-12-26(13-11-25)16-27-22(30)28-18-8-4-5-9-19(18)31-21(28)24-27/h1-9H,10-16H2,(H,23,29)
InChIKeyDMLSYAKITARYLF-UHFFFAOYSA-N
XLogP2.97
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide (CID 22109147) is N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is DMLSYAKITARYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS2/c29-20(23-14-17-6-2-1-3-7-17)15-25-10-12-26(13-11-25)16-27-22(30)28-18-8-4-5-9-19(18)31-21(28)24-27/h1-9H,10-16H2,(H,23,29).
What are the key properties of N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide?
N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 452.61 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 22109147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).