2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride

C22H27ClN10O3S — CID 169210692

IUPAC2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride
SMILESCl.Nc1nc(N2CCC[C@@H](CN3CCN(c4ncc(C(=O)O)s4)CC3)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H26N10O3S.ClH/c23-19-26-20(27-21-25-17(28-32(19)21)15-4-2-10-35-15)31-5-1-3-14(13-31)12-29-6-8-30(9-7-29)22-24-11-16(36-22)18(33)34;/h2,4,10-11,14H,1,3,5-9,12-13H2,(H,33,34)(H2,23,25,26,27,28);1H/t14-;/m0./s1
InChIKeyFGUAUDLFALOYIX-UQKRIMTDSA-N
MW547.05 g/mol
LogP1.98
Rot. Bonds6

About 2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride

2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride (PubChem CID 169210692) has the molecular formula C22H27ClN10O3S and a molecular weight of 547.05 g/mol. Its IUPAC name is 2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride
PubChem CID169210692
Molecular FormulaC22H27ClN10O3S
Molecular Weight547.05 g/mol
Exact Mass546.17
IUPAC Name2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride
SMILESCl.Nc1nc(N2CCC[C@@H](CN3CCN(c4ncc(C(=O)O)s4)CC3)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H26N10O3S.ClH/c23-19-26-20(27-21-25-17(28-32(19)21)15-4-2-10-35-15)31-5-1-3-14(13-31)12-29-6-8-30(9-7-29)22-24-11-16(36-22)18(33)34;/h2,4,10-11,14H,1,3,5-9,12-13H2,(H,33,34)(H2,23,25,26,27,28);1H/t14-;/m0./s1
InChIKeyFGUAUDLFALOYIX-UQKRIMTDSA-N
XLogP1.98
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.05
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride 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-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride (CID 169210692) is 2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride is Cl.Nc1nc(N2CCC[C@@H](CN3CCN(c4ncc(C(=O)O)s4)CC3)C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride?
The InChIKey is FGUAUDLFALOYIX-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H26N10O3S.ClH/c23-19-26-20(27-21-25-17(28-32(19)21)15-4-2-10-35-15)31-5-1-3-14(13-31)12-29-6-8-30(9-7-29)22-24-11-16(36-22)18(33)34;/h2,4,10-11,14H,1,3,5-9,12-13H2,(H,33,34)(H2,23,25,26,27,28);1H/t14-;/m0./s1.
What are the key properties of 2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride?
2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride has a molecular weight of 547.05 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 169210692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).