N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C21H18FN3O2S — CID 51854979

About N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 51854979) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 51854979
• Molecular Formula: C21H18FN3O2S
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.11
• IUPAC Name: N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• SMILES: CC[C@H](C)NC(=O)c1cc(-c2cccs2)nc2onc(-c3ccccc3F)c12
• InChI: InChI=1S/C21H18FN3O2S/c1-3-12(2)23-20(26)14-11-16(17-9-6-10-28-17)24-21-18(14)19(25-27-21)13-7-4-5-8-15(13)22/h4-12H,3H2,1-2H3,(H,23,26)/t12-/m0/s1
• InChIKey: UECZACWVNOAEGH-LBPRGKRZSA-N
• XLogP: 5.29
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 51854979) is N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is CC[C@H](C)NC(=O)c1cc(-c2cccs2)nc2onc(-c3ccccc3F)c12.

What is the InChIKey of N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is UECZACWVNOAEGH-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-3-12(2)23-20(26)14-11-16(17-9-6-10-28-17)24-21-18(14)19(25-27-21)13-7-4-5-8-15(13)22/h4-12H,3H2,1-2H3,(H,23,26)/t12-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-3-(2-fluorophenyl)-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 51854979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).