5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C25H29BrN6O4S — CID 178158166

About 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 178158166) has the molecular formula C25H29BrN6O4S and a molecular weight of 589.52 g/mol. Its IUPAC name is 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 178158166
• Molecular Formula: C25H29BrN6O4S
• Molecular Weight: 589.52 g/mol
• Exact Mass: 588.12
• IUPAC Name: 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: Cn1cc(NC(=O)[C@H](COC2CCCC2)NC(=O)c2ccc(CN3CCOc4ncc(Br)cc43)s2)cn1
• InChI: InChI=1S/C25H29BrN6O4S/c1-31-13-17(12-28-31)29-23(33)20(15-36-18-4-2-3-5-18)30-24(34)22-7-6-19(37-22)14-32-8-9-35-25-21(32)10-16(26)11-27-25/h6-7,10-13,18,20H,2-5,8-9,14-15H2,1H3,(H,29,33)(H,30,34)/t20-/m0/s1
• InChIKey: IEWPKOMBZMNQTJ-FQEVSTJZSA-N
• XLogP: 3.73
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.52
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 178158166) is 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is Cn1cc(NC(=O)[C@H](COC2CCCC2)NC(=O)c2ccc(CN3CCOc4ncc(Br)cc43)s2)cn1.

What is the InChIKey of 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is IEWPKOMBZMNQTJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29BrN6O4S/c1-31-13-17(12-28-31)29-23(33)20(15-36-18-4-2-3-5-18)30-24(34)22-7-6-19(37-22)14-32-8-9-35-25-21(32)10-16(26)11-27-25/h6-7,10-13,18,20H,2-5,8-9,14-15H2,1H3,(H,29,33)(H,30,34)/t20-/m0/s1.

What are the key properties of 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 589.52 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyloxy-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 178158166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).