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

C25H29BrF2N4O3S — CID 178158087

About 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-[(3,3-difluorocyclobutyl)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-cyclopentyl-1-[(3,3-difluorocyclobutyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 178158087) has the molecular formula C25H29BrF2N4O3S and a molecular weight of 583.50 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-[(3,3-difluorocyclobutyl)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-cyclopentyl-1-[(3,3-difluorocyclobutyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 178158087
• Molecular Formula: C25H29BrF2N4O3S
• Molecular Weight: 583.50 g/mol
• Exact Mass: 582.11
• IUPAC Name: 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-[(3,3-difluorocyclobutyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: O=C(N[C@@H](CC1CCCC1)C(=O)NC1CC(F)(F)C1)c1ccc(CN2CCOc3ncc(Br)cc32)s1
• InChI: InChI=1S/C25H29BrF2N4O3S/c26-16-10-20-24(29-13-16)35-8-7-32(20)14-18-5-6-21(36-18)23(34)31-19(9-15-3-1-2-4-15)22(33)30-17-11-25(27,28)12-17/h5-6,10,13,15,17,19H,1-4,7-9,11-12,14H2,(H,30,33)(H,31,34)/t19-/m0/s1
• InChIKey: SXVWSRGEVBXGCQ-IBGZPJMESA-N
• XLogP: 4.90
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.50
LogP ≤ 5	4.90
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-[(3,3-difluorocyclobutyl)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-cyclopentyl-1-[(3,3-difluorocyclobutyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 178158087) is 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-[(3,3-difluorocyclobutyl)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-cyclopentyl-1-[(3,3-difluorocyclobutyl)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-cyclopentyl-1-[(3,3-difluorocyclobutyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is O=C(N[C@@H](CC1CCCC1)C(=O)NC1CC(F)(F)C1)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-[(3,3-difluorocyclobutyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is SXVWSRGEVBXGCQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29BrF2N4O3S/c26-16-10-20-24(29-13-16)35-8-7-32(20)14-18-5-6-21(36-18)23(34)31-19(9-15-3-1-2-4-15)22(33)30-17-11-25(27,28)12-17/h5-6,10,13,15,17,19H,1-4,7-9,11-12,14H2,(H,30,33)(H,31,34)/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-[(3,3-difluorocyclobutyl)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-cyclopentyl-1-[(3,3-difluorocyclobutyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 583.50 g/mol, XLogP of 4.90, 8 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-[(3,3-difluorocyclobutyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 178158087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).