5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol

C22H26N6O3 — CID 177378156

IUPAC5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
SMILESCc1nc(N[C@H]2CCCN(CCc3ncco3)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C22H26N6O3/c1-14-20(17-4-5-18-16(21(17)29)7-11-30-18)26-27-22(24-14)25-15-3-2-9-28(13-15)10-6-19-23-8-12-31-19/h4-5,8,12,15,29H,2-3,6-7,9-11,13H2,1H3,(H,24,25,27)/t15-/m0/s1
InChIKeyONXZKHPVBPMWLS-HNNXBMFYSA-N
MW422.49 g/mol
LogP2.59
Rot. Bonds6

About 5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol

5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol (PubChem CID 177378156) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol.

Molecular Properties

Compound Name5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
PubChem CID177378156
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
SMILESCc1nc(N[C@H]2CCCN(CCc3ncco3)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C22H26N6O3/c1-14-20(17-4-5-18-16(21(17)29)7-11-30-18)26-27-22(24-14)25-15-3-2-9-28(13-15)10-6-19-23-8-12-31-19/h4-5,8,12,15,29H,2-3,6-7,9-11,13H2,1H3,(H,24,25,27)/t15-/m0/s1
InChIKeyONXZKHPVBPMWLS-HNNXBMFYSA-N
XLogP2.59
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
The IUPAC name of 5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol (CID 177378156) is 5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol.
What is the SMILES notation for 5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
The canonical SMILES for 5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol is Cc1nc(N[C@H]2CCCN(CCc3ncco3)C2)nnc1-c1ccc2c(c1O)CCO2.
What is the InChIKey of 5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
The InChIKey is ONXZKHPVBPMWLS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-14-20(17-4-5-18-16(21(17)29)7-11-30-18)26-27-22(24-14)25-15-3-2-9-28(13-15)10-6-19-23-8-12-31-19/h4-5,8,12,15,29H,2-3,6-7,9-11,13H2,1H3,(H,24,25,27)/t15-/m0/s1.
What are the key properties of 5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol has a molecular weight of 422.49 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-3-[[(3S)-1-[2-(1,3-oxazol-2-yl)ethyl]piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol is sourced from PubChem (CID 177378156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).