1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone

C22H22N6O2S — CID 130363475

IUPAC1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2cccc(-c3cc(-c4cncs4)c4c(N)ncnn34)c2)CC1
InChIInChI=1S/C22H22N6O2S/c1-14(29)27-7-5-16(6-8-27)30-17-4-2-3-15(9-17)19-10-18(20-11-24-13-31-20)21-22(23)25-12-26-28(19)21/h2-4,9-13,16H,5-8H2,1H3,(H2,23,25,26)
InChIKeyLMGIKWARBKLGMG-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.49
Rot. Bonds4

About 1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone

1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone (PubChem CID 130363475) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone
PubChem CID130363475
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2cccc(-c3cc(-c4cncs4)c4c(N)ncnn34)c2)CC1
InChIInChI=1S/C22H22N6O2S/c1-14(29)27-7-5-16(6-8-27)30-17-4-2-3-15(9-17)19-10-18(20-11-24-13-31-20)21-22(23)25-12-26-28(19)21/h2-4,9-13,16H,5-8H2,1H3,(H2,23,25,26)
InChIKeyLMGIKWARBKLGMG-UHFFFAOYSA-N
XLogP3.49
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone (CID 130363475) is 1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone is CC(=O)N1CCC(Oc2cccc(-c3cc(-c4cncs4)c4c(N)ncnn34)c2)CC1.
What is the InChIKey of 1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone?
The InChIKey is LMGIKWARBKLGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-14(29)27-7-5-16(6-8-27)30-17-4-2-3-15(9-17)19-10-18(20-11-24-13-31-20)21-22(23)25-12-26-28(19)21/h2-4,9-13,16H,5-8H2,1H3,(H2,23,25,26).
What are the key properties of 1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone?
1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone has a molecular weight of 434.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-amino-5-(1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 130363475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).