2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C26H26N6OS2 — CID 2442850

IUPAC2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)nc2sc3ccccc3n12
InChIInChI=1S/C26H26N6OS2/c33-24-15-20(27-25-32(24)21-11-5-6-12-22(21)35-25)18-34-26-29-28-23(17-30-13-7-2-8-14-30)31(26)16-19-9-3-1-4-10-19/h1,3-6,9-12,15H,2,7-8,13-14,16-18H2
InChIKeyYFRGGSLVVIRVKF-UHFFFAOYSA-N
MW502.67 g/mol
LogP4.83
Rot. Bonds7

About 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2442850) has the molecular formula C26H26N6OS2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID2442850
Molecular FormulaC26H26N6OS2
Molecular Weight502.67 g/mol
Exact Mass502.16
IUPAC Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)nc2sc3ccccc3n12
InChIInChI=1S/C26H26N6OS2/c33-24-15-20(27-25-32(24)21-11-5-6-12-22(21)35-25)18-34-26-29-28-23(17-30-13-7-2-8-14-30)31(26)16-19-9-3-1-4-10-19/h1,3-6,9-12,15H,2,7-8,13-14,16-18H2
InChIKeyYFRGGSLVVIRVKF-UHFFFAOYSA-N
XLogP4.83
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.67
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 2442850) is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1cc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)nc2sc3ccccc3n12.
What is the InChIKey of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is YFRGGSLVVIRVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS2/c33-24-15-20(27-25-32(24)21-11-5-6-12-22(21)35-25)18-34-26-29-28-23(17-30-13-7-2-8-14-30)31(26)16-19-9-3-1-4-10-19/h1,3-6,9-12,15H,2,7-8,13-14,16-18H2.
What are the key properties of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 502.67 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2442850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).