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

C28H32FN5O4S — CID 122488662

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-pyrazol-1-ylbenzamide

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide (PubChem CID 122488662) has the molecular formula C28H32FN5O4S and a molecular weight of 553.66 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-pyrazol-1-ylbenzamide.

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-pyrazol-1-ylbenzamide
• PubChem CID: 122488662
• Molecular Formula: C28H32FN5O4S
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.22
• 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-pyrazol-1-ylbenzamide
• SMILES: O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C28H32FN5O4S/c29-22-8-4-20(5-9-22)24-19-26(24)30-12-1-3-25(28(36)33-15-17-39(37,38)18-16-33)32-27(35)21-6-10-23(11-7-21)34-14-2-13-31-34/h2,4-11,13-14,24-26,30H,1,3,12,15-19H2,(H,32,35)/t24-,25-,26+/m0/s1
• InChIKey: IWNSQJVPGFSCRN-KKUQBAQOSA-N
• XLogP: 2.29
• TPSA: 113.40 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	553.66
LogP ≤ 5	2.29
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-pyrazol-1-ylbenzamide?

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-pyrazol-1-ylbenzamide (CID 122488662) 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-pyrazol-1-ylbenzamide.

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-pyrazol-1-ylbenzamide?

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-pyrazol-1-ylbenzamide is O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1ccc(-n2cccn2)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-pyrazol-1-ylbenzamide?

The InChIKey is IWNSQJVPGFSCRN-KKUQBAQOSA-N. The full InChI is InChI=1S/C28H32FN5O4S/c29-22-8-4-20(5-9-22)24-19-26(24)30-12-1-3-25(28(36)33-15-17-39(37,38)18-16-33)32-27(35)21-6-10-23(11-7-21)34-14-2-13-31-34/h2,4-11,13-14,24-26,30H,1,3,12,15-19H2,(H,32,35)/t24-,25-,26+/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-pyrazol-1-ylbenzamide?

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide has a molecular weight of 553.66 g/mol, XLogP of 2.29, 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-pyrazol-1-ylbenzamide is sourced from PubChem (CID 122488662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).