2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone

C21H21N7OS — CID 53322268

IUPAC2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2nc(Nc3nccs3)c3cccn3n2)CC1
InChIInChI=1S/C21H21N7OS/c29-18(15-16-5-2-1-3-6-16)26-10-12-27(13-11-26)20-23-19(24-21-22-8-14-30-21)17-7-4-9-28(17)25-20/h1-9,14H,10-13,15H2,(H,22,23,24,25)
InChIKeyVPADVEKHFFJWJK-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.82
Rot. Bonds5

About 2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone

2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone (PubChem CID 53322268) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
PubChem CID53322268
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2nc(Nc3nccs3)c3cccn3n2)CC1
InChIInChI=1S/C21H21N7OS/c29-18(15-16-5-2-1-3-6-16)26-10-12-27(13-11-26)20-23-19(24-21-22-8-14-30-21)17-7-4-9-28(17)25-20/h1-9,14H,10-13,15H2,(H,22,23,24,25)
InChIKeyVPADVEKHFFJWJK-UHFFFAOYSA-N
XLogP2.82
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone (CID 53322268) is 2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCN(c2nc(Nc3nccs3)c3cccn3n2)CC1.
What is the InChIKey of 2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is VPADVEKHFFJWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c29-18(15-16-5-2-1-3-6-16)26-10-12-27(13-11-26)20-23-19(24-21-22-8-14-30-21)17-7-4-9-28(17)25-20/h1-9,14H,10-13,15H2,(H,22,23,24,25).
What are the key properties of 2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 419.51 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 53322268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).