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

C22H27BrN4O3S — CID 178158222

About 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-(methylamino)-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-cyclopentyl-1-(methylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 178158222) has the molecular formula C22H27BrN4O3S and a molecular weight of 507.45 g/mol. Its IUPAC name is 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-(methylamino)-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-cyclopentyl-1-(methylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 178158222
• Molecular Formula: C22H27BrN4O3S
• Molecular Weight: 507.45 g/mol
• Exact Mass: 506.10
• IUPAC Name: 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-(methylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: CNC(=O)[C@H](CC1CCCC1)NC(=O)c1ccc(CN2CCOc3ncc(Br)cc32)s1
• InChI: InChI=1S/C22H27BrN4O3S/c1-24-20(28)17(10-14-4-2-3-5-14)26-21(29)19-7-6-16(31-19)13-27-8-9-30-22-18(27)11-15(23)12-25-22/h6-7,11-12,14,17H,2-5,8-10,13H2,1H3,(H,24,28)(H,26,29)/t17-/m0/s1
• InChIKey: ICHCBJPUNQZYFR-KRWDZBQOSA-N
• XLogP: 3.73
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-cyclopentyl-1-(methylamino)-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-cyclopentyl-1-(methylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 178158222) is 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-(methylamino)-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-cyclopentyl-1-(methylamino)-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-cyclopentyl-1-(methylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is CNC(=O)[C@H](CC1CCCC1)NC(=O)c1ccc(CN2CCOc3ncc(Br)cc32)s1.

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

The InChIKey is ICHCBJPUNQZYFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27BrN4O3S/c1-24-20(28)17(10-14-4-2-3-5-14)26-21(29)19-7-6-16(31-19)13-27-8-9-30-22-18(27)11-15(23)12-25-22/h6-7,11-12,14,17H,2-5,8-10,13H2,1H3,(H,24,28)(H,26,29)/t17-/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-cyclopentyl-1-(methylamino)-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-cyclopentyl-1-(methylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 507.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-cyclopentyl-1-(methylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 178158222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).