2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile

C26H32N8OS — CID 178184907

IUPAC2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccc3nc(C)sc3c2)[C@H](CC)CN1c1nc(=O)n(C)c2cc(CC#N)nn12
InChIInChI=1S/C26H32N8OS/c1-6-20-15-33(25-29-26(35)31(5)24-13-19(10-11-27)30-34(24)25)21(7-2)14-32(20)16(3)18-8-9-22-23(12-18)36-17(4)28-22/h8-9,12-13,16,20-21H,6-7,10,14-15H2,1-5H3/t16-,20-,21+/m1/s1
InChIKeyALCNQMYYMWOQST-HBGVWJBISA-N
MW504.66 g/mol
LogP3.85
Rot. Bonds6

About 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile

2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile (PubChem CID 178184907) has the molecular formula C26H32N8OS and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile
PubChem CID178184907
Molecular FormulaC26H32N8OS
Molecular Weight504.66 g/mol
Exact Mass504.24
IUPAC Name2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccc3nc(C)sc3c2)[C@H](CC)CN1c1nc(=O)n(C)c2cc(CC#N)nn12
InChIInChI=1S/C26H32N8OS/c1-6-20-15-33(25-29-26(35)31(5)24-13-19(10-11-27)30-34(24)25)21(7-2)14-32(20)16(3)18-8-9-22-23(12-18)36-17(4)28-22/h8-9,12-13,16,20-21H,6-7,10,14-15H2,1-5H3/t16-,20-,21+/m1/s1
InChIKeyALCNQMYYMWOQST-HBGVWJBISA-N
XLogP3.85
TPSA95.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile?
The IUPAC name of 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile (CID 178184907) is 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile?
The canonical SMILES for 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile is CC[C@H]1CN([C@H](C)c2ccc3nc(C)sc3c2)[C@H](CC)CN1c1nc(=O)n(C)c2cc(CC#N)nn12.
What is the InChIKey of 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile?
The InChIKey is ALCNQMYYMWOQST-HBGVWJBISA-N. The full InChI is InChI=1S/C26H32N8OS/c1-6-20-15-33(25-29-26(35)31(5)24-13-19(10-11-27)30-34(24)25)21(7-2)14-32(20)16(3)18-8-9-22-23(12-18)36-17(4)28-22/h8-9,12-13,16,20-21H,6-7,10,14-15H2,1-5H3/t16-,20-,21+/m1/s1.
What are the key properties of 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile?
2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile has a molecular weight of 504.66 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile is sourced from PubChem (CID 178184907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).