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

C24H29BrN4O4S — CID 178158107

About 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 178158107) has the molecular formula C24H29BrN4O4S and a molecular weight of 549.49 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-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 178158107
• Molecular Formula: C24H29BrN4O4S
• Molecular Weight: 549.49 g/mol
• Exact Mass: 548.11
• IUPAC Name: 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: O=C(N[C@@H](CC1CCCC1)C(=O)NC1COC1)c1ccc(CN2CCOc3ncc(Br)cc32)s1
• InChI: InChI=1S/C24H29BrN4O4S/c25-16-10-20-24(26-11-16)33-8-7-29(20)12-18-5-6-21(34-18)23(31)28-19(9-15-3-1-2-4-15)22(30)27-17-13-32-14-17/h5-6,10-11,15,17,19H,1-4,7-9,12-14H2,(H,27,30)(H,28,31)/t19-/m0/s1
• InChIKey: KFRSHRBCTIDOQZ-IBGZPJMESA-N
• XLogP: 3.50
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 178158107) is 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is O=C(N[C@@H](CC1CCCC1)C(=O)NC1COC1)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-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is KFRSHRBCTIDOQZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29BrN4O4S/c25-16-10-20-24(26-11-16)33-8-7-29(20)12-18-5-6-21(34-18)23(31)28-19(9-15-3-1-2-4-15)22(30)27-17-13-32-14-17/h5-6,10-11,15,17,19H,1-4,7-9,12-14H2,(H,27,30)(H,28,31)/t19-/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-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 549.49 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 178158107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).