5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol

C20H24FN5OS — CID 176918087

IUPAC5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol
SMILESCCCN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc4sccc4c3O)c(C)n2)C1
InChIInChI=1S/C20H24FN5OS/c1-3-7-26-10-13(21)9-14(11-26)23-20-22-12(2)18(24-25-20)16-4-5-17-15(19(16)27)6-8-28-17/h4-6,8,13-14,27H,3,7,9-11H2,1-2H3,(H,22,23,25)/t13-,14-/m1/s1
InChIKeyJEFSJNVYRQMLCE-ZIAGYGMSSA-N
MW401.51 g/mol
LogP4.00
Rot. Bonds5

About 5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol

5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol (PubChem CID 176918087) has the molecular formula C20H24FN5OS and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol.

Molecular Properties

Compound Name5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol
PubChem CID176918087
Molecular FormulaC20H24FN5OS
Molecular Weight401.51 g/mol
Exact Mass401.17
IUPAC Name5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol
SMILESCCCN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc4sccc4c3O)c(C)n2)C1
InChIInChI=1S/C20H24FN5OS/c1-3-7-26-10-13(21)9-14(11-26)23-20-22-12(2)18(24-25-20)16-4-5-17-15(19(16)27)6-8-28-17/h4-6,8,13-14,27H,3,7,9-11H2,1-2H3,(H,22,23,25)/t13-,14-/m1/s1
InChIKeyJEFSJNVYRQMLCE-ZIAGYGMSSA-N
XLogP4.00
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol?
The IUPAC name of 5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol (CID 176918087) is 5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol.
What is the SMILES notation for 5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol?
The canonical SMILES for 5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol is CCCN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc4sccc4c3O)c(C)n2)C1.
What is the InChIKey of 5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol?
The InChIKey is JEFSJNVYRQMLCE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H24FN5OS/c1-3-7-26-10-13(21)9-14(11-26)23-20-22-12(2)18(24-25-20)16-4-5-17-15(19(16)27)6-8-28-17/h4-6,8,13-14,27H,3,7,9-11H2,1-2H3,(H,22,23,25)/t13-,14-/m1/s1.
What are the key properties of 5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol?
5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol has a molecular weight of 401.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol is sourced from PubChem (CID 176918087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).