5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C27H33BrN4O3S — CID 178158150

About 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-[(3-methyl-1-bicyclo[1.1.1]pentanyl)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-methyl-1-bicyclo[1.1.1]pentanyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 178158150) has the molecular formula C27H33BrN4O3S and a molecular weight of 573.56 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-methyl-1-bicyclo[1.1.1]pentanyl)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-methyl-1-bicyclo[1.1.1]pentanyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 178158150
• Molecular Formula: C27H33BrN4O3S
• Molecular Weight: 573.56 g/mol
• Exact Mass: 572.15
• IUPAC Name: 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: CC12CC(NC(=O)[C@H](CC3CCCC3)NC(=O)c3ccc(CN4CCOc5ncc(Br)cc54)s3)(C1)C2
• InChI: InChI=1S/C27H33BrN4O3S/c1-26-14-27(15-26,16-26)31-23(33)20(10-17-4-2-3-5-17)30-24(34)22-7-6-19(36-22)13-32-8-9-35-25-21(32)11-18(28)12-29-25/h6-7,11-12,17,20H,2-5,8-10,13-16H2,1H3,(H,30,34)(H,31,33)/t20-,26?,27?/m0/s1
• InChIKey: GGGACPFIMDSJGP-FUNONRDXSA-N
• XLogP: 5.04
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	5.04
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-methyl-1-bicyclo[1.1.1]pentanyl)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-methyl-1-bicyclo[1.1.1]pentanyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 178158150) is 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-[(3-methyl-1-bicyclo[1.1.1]pentanyl)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-methyl-1-bicyclo[1.1.1]pentanyl)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-methyl-1-bicyclo[1.1.1]pentanyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CC12CC(NC(=O)[C@H](CC3CCCC3)NC(=O)c3ccc(CN4CCOc5ncc(Br)cc54)s3)(C1)C2.

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-methyl-1-bicyclo[1.1.1]pentanyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is GGGACPFIMDSJGP-FUNONRDXSA-N. The full InChI is InChI=1S/C27H33BrN4O3S/c1-26-14-27(15-26,16-26)31-23(33)20(10-17-4-2-3-5-17)30-24(34)22-7-6-19(36-22)13-32-8-9-35-25-21(32)11-18(28)12-29-25/h6-7,11-12,17,20H,2-5,8-10,13-16H2,1H3,(H,30,34)(H,31,33)/t20-,26?,27?/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-methyl-1-bicyclo[1.1.1]pentanyl)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-methyl-1-bicyclo[1.1.1]pentanyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 573.56 g/mol, XLogP of 5.04, 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-methyl-1-bicyclo[1.1.1]pentanyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 178158150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).