tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate

C24H26FN7O4S — CID 138514452

About tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate (PubChem CID 138514452) has the molecular formula C24H26FN7O4S and a molecular weight of 527.58 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 138514452
• Molecular Formula: C24H26FN7O4S
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.18
• IUPAC Name: tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4scnc4CO)n3)cc2C#N)[C@@H](F)C1
• InChI: InChI=1S/C24H26FN7O4S/c1-24(2,3)36-23(34)32-7-6-19(16(25)10-32)35-18-5-4-14(8-15(18)9-26)20-27-12-28-22(30-20)31-21-17(11-33)29-13-37-21/h4-5,8,12-13,16,19,33H,6-7,10-11H2,1-3H3,(H,27,28,30,31)/t16-,19-/m0/s1
• InChIKey: UIVDITRAKLEYEO-LPHOPBHVSA-N
• XLogP: 3.83
• TPSA: 146.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate (CID 138514452) is tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4scnc4CO)n3)cc2C#N)[C@@H](F)C1.

What is the InChIKey of tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?

The InChIKey is UIVDITRAKLEYEO-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H26FN7O4S/c1-24(2,3)36-23(34)32-7-6-19(16(25)10-32)35-18-5-4-14(8-15(18)9-26)20-27-12-28-22(30-20)31-21-17(11-33)29-13-37-21/h4-5,8,12-13,16,19,33H,6-7,10-11H2,1-3H3,(H,27,28,30,31)/t16-,19-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?

tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 138514452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).