N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide

C27H29ClF2N6O5 — CID 178028431

About N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide

N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 178028431) has the molecular formula C27H29ClF2N6O5 and a molecular weight of 591.02 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide
• PubChem CID: 178028431
• Molecular Formula: C27H29ClF2N6O5
• Molecular Weight: 591.02 g/mol
• Exact Mass: 590.19
• IUPAC Name: N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide
• SMILES: CCc1conc1C(=O)N[C@H](C(=O)Nc1cc([C@@H](COC)N2CC(F)(F)CNC2=O)ccn1)c1ccc(Cl)c(C)c1
• InChI: InChI=1S/C27H29ClF2N6O5/c1-4-16-11-41-35-23(16)25(38)34-22(18-5-6-19(28)15(2)9-18)24(37)33-21-10-17(7-8-31-21)20(12-40-3)36-14-27(29,30)13-32-26(36)39/h5-11,20,22H,4,12-14H2,1-3H3,(H,32,39)(H,34,38)(H,31,33,37)/t20-,22+/m1/s1
• InChIKey: LBDGJHONRXSFJS-IRLDBZIGSA-N
• XLogP: 4.05
• TPSA: 138.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.02
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide (CID 178028431) is N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide is CCc1conc1C(=O)N[C@H](C(=O)Nc1cc([C@@H](COC)N2CC(F)(F)CNC2=O)ccn1)c1ccc(Cl)c(C)c1.

What is the InChIKey of N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide?

The InChIKey is LBDGJHONRXSFJS-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H29ClF2N6O5/c1-4-16-11-41-35-23(16)25(38)34-22(18-5-6-19(28)15(2)9-18)24(37)33-21-10-17(7-8-31-21)20(12-40-3)36-14-27(29,30)13-32-26(36)39/h5-11,20,22H,4,12-14H2,1-3H3,(H,32,39)(H,34,38)(H,31,33,37)/t20-,22+/m1/s1.

What are the key properties of N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide?

N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 591.02 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chloro-3-methylphenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 178028431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).