5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine

C22H21N5O2 — CID 42291886

IUPAC5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
SMILESc1cncc(CO[C@H]2CCCN(c3nncc(-c4cc5ccccc5o4)n3)C2)c1
InChIInChI=1S/C22H21N5O2/c1-2-8-20-17(6-1)11-21(29-20)19-13-24-26-22(25-19)27-10-4-7-18(14-27)28-15-16-5-3-9-23-12-16/h1-3,5-6,8-9,11-13,18H,4,7,10,14-15H2/t18-/m0/s1
InChIKeyBVWVAEKWPSOFBZ-SFHVURJKSA-N
MW387.44 g/mol
LogP3.87
Rot. Bonds5

About 5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine

5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine (PubChem CID 42291886) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
PubChem CID42291886
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
SMILESc1cncc(CO[C@H]2CCCN(c3nncc(-c4cc5ccccc5o4)n3)C2)c1
InChIInChI=1S/C22H21N5O2/c1-2-8-20-17(6-1)11-21(29-20)19-13-24-26-22(25-19)27-10-4-7-18(14-27)28-15-16-5-3-9-23-12-16/h1-3,5-6,8-9,11-13,18H,4,7,10,14-15H2/t18-/m0/s1
InChIKeyBVWVAEKWPSOFBZ-SFHVURJKSA-N
XLogP3.87
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine with MolForge

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Related Compounds

5-(3-chlorophenyl)-3-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
CID 25287947
N,N,5-trimethyl-2-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-amine
CID 95128247
6-methyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,3-benzothiazole
CID 70745111
4-methyl-6-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine
CID 39817678
5-naphthalen-2-yl-3-[(3R)-3-propoxypiperidin-1-yl]-1,2,4-triazine
CID 42525848
5-(1-benzofuran-2-yl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine
CID 42531849
4-methyl-6-phenoxy-2-[3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]pyrimidine
CID 154844891
5-(methylsulfanylmethyl)-2-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine
CID 96574780
[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 96582328
2-phenylsulfanyl-1-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580928
2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580927
N-cyclopropyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-4-carboxamide
CID 72876721

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine?
The IUPAC name of 5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine (CID 42291886) is 5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine?
The canonical SMILES for 5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine is c1cncc(CO[C@H]2CCCN(c3nncc(-c4cc5ccccc5o4)n3)C2)c1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine?
The InChIKey is BVWVAEKWPSOFBZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-2-8-20-17(6-1)11-21(29-20)19-13-24-26-22(25-19)27-10-4-7-18(14-27)28-15-16-5-3-9-23-12-16/h1-3,5-6,8-9,11-13,18H,4,7,10,14-15H2/t18-/m0/s1.
What are the key properties of 5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine?
5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine has a molecular weight of 387.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-3-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine is sourced from PubChem (CID 42291886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).