N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide

C28H31FN4O5S — CID 122488640

About N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide (PubChem CID 122488640) has the molecular formula C28H31FN4O5S and a molecular weight of 554.64 g/mol. Its IUPAC name is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
• PubChem CID: 122488640
• Molecular Formula: C28H31FN4O5S
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.20
• IUPAC Name: N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
• SMILES: O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1ccc(-c2ncco2)cc1
• InChI: InChI=1S/C28H31FN4O5S/c29-22-9-7-19(8-10-22)23-18-25(23)30-11-1-2-24(28(35)33-13-16-39(36,37)17-14-33)32-26(34)20-3-5-21(6-4-20)27-31-12-15-38-27/h3-10,12,15,23-25,30H,1-2,11,13-14,16-18H2,(H,32,34)/t23-,24-,25+/m0/s1
• InChIKey: NDZVEKRJLJDDPW-CCDWMCETSA-N
• XLogP: 2.76
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide?

The IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide (CID 122488640) is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide?

The canonical SMILES for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide is O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1ccc(-c2ncco2)cc1.

What is the InChIKey of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide?

The InChIKey is NDZVEKRJLJDDPW-CCDWMCETSA-N. The full InChI is InChI=1S/C28H31FN4O5S/c29-22-9-7-19(8-10-22)23-18-25(23)30-11-1-2-24(28(35)33-13-16-39(36,37)17-14-33)32-26(34)20-3-5-21(6-4-20)27-31-12-15-38-27/h3-10,12,15,23-25,30H,1-2,11,13-14,16-18H2,(H,32,34)/t23-,24-,25+/m0/s1.

What are the key properties of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide?

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide has a molecular weight of 554.64 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 122488640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).