2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol

C20H24FN7OS — CID 139536868

IUPAC2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncns4)cc3O)nn2)[C@H](F)C(C)(C)N1
InChIInChI=1S/C20H24FN7OS/c1-19(2)8-13(16(21)20(3,4)28-19)25-18-22-9-14(26-27-18)12-6-5-11(7-15(12)29)17-23-10-24-30-17/h5-7,9-10,13,16,28-29H,8H2,1-4H3,(H,22,25,27)/t13-,16-/m0/s1
InChIKeyQIUMREZZUPSWKC-BBRMVZONSA-N
MW429.53 g/mol
LogP3.43
Rot. Bonds4

About 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol

2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol (PubChem CID 139536868) has the molecular formula C20H24FN7OS and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol.

Molecular Properties

Compound Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol
PubChem CID139536868
Molecular FormulaC20H24FN7OS
Molecular Weight429.53 g/mol
Exact Mass429.17
IUPAC Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncns4)cc3O)nn2)[C@H](F)C(C)(C)N1
InChIInChI=1S/C20H24FN7OS/c1-19(2)8-13(16(21)20(3,4)28-19)25-18-22-9-14(26-27-18)12-6-5-11(7-15(12)29)17-23-10-24-30-17/h5-7,9-10,13,16,28-29H,8H2,1-4H3,(H,22,25,27)/t13-,16-/m0/s1
InChIKeyQIUMREZZUPSWKC-BBRMVZONSA-N
XLogP3.43
TPSA108.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol?
The IUPAC name of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol (CID 139536868) is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol.
What is the SMILES notation for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol?
The canonical SMILES for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol is CC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncns4)cc3O)nn2)[C@H](F)C(C)(C)N1.
What is the InChIKey of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol?
The InChIKey is QIUMREZZUPSWKC-BBRMVZONSA-N. The full InChI is InChI=1S/C20H24FN7OS/c1-19(2)8-13(16(21)20(3,4)28-19)25-18-22-9-14(26-27-18)12-6-5-11(7-15(12)29)17-23-10-24-30-17/h5-7,9-10,13,16,28-29H,8H2,1-4H3,(H,22,25,27)/t13-,16-/m0/s1.
What are the key properties of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol?
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol has a molecular weight of 429.53 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol is sourced from PubChem (CID 139536868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).