1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone

C21H22N8OS — CID 53317729

IUPAC1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
SMILESCc1nnc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)s1
InChIInChI=1S/C21H22N8OS/c1-15-24-25-21(31-15)23-19-17-8-5-9-29(17)26-20(22-19)28-12-10-27(11-13-28)18(30)14-16-6-3-2-4-7-16/h2-9H,10-14H2,1H3,(H,22,23,25,26)
InChIKeyKINQBFBTEKKXKF-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.52
Rot. Bonds5

About 1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone

1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 53317729) has the molecular formula C21H22N8OS and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID53317729
Molecular FormulaC21H22N8OS
Molecular Weight434.53 g/mol
Exact Mass434.16
IUPAC Name1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
SMILESCc1nnc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)s1
InChIInChI=1S/C21H22N8OS/c1-15-24-25-21(31-15)23-19-17-8-5-9-29(17)26-20(22-19)28-12-10-27(11-13-28)18(30)14-16-6-3-2-4-7-16/h2-9H,10-14H2,1H3,(H,22,23,25,26)
InChIKeyKINQBFBTEKKXKF-UHFFFAOYSA-N
XLogP2.52
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone 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 1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone (CID 53317729) is 1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone is Cc1nnc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)s1.
What is the InChIKey of 1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is KINQBFBTEKKXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8OS/c1-15-24-25-21(31-15)23-19-17-8-5-9-29(17)26-20(22-19)28-12-10-27(11-13-28)18(30)14-16-6-3-2-4-7-16/h2-9H,10-14H2,1H3,(H,22,23,25,26).
What are the key properties of 1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 434.53 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 53317729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).