N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide

C28H36FN3O5S — CID 122525422

About N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide (PubChem CID 122525422) has the molecular formula C28H36FN3O5S and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide
• PubChem CID: 122525422
• Molecular Formula: C28H36FN3O5S
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide
• SMILES: COc1ccc([C@@H]2C[C@@]2(C)NCCCC[C@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C28H36FN3O5S/c1-28(19-24(28)20-8-12-23(37-2)13-9-20)30-14-4-3-5-25(27(34)32-15-17-38(35,36)18-16-32)31-26(33)21-6-10-22(29)11-7-21/h6-13,24-25,30H,3-5,14-19H2,1-2H3,(H,31,33)/t24-,25-,28+/m0/s1
• InChIKey: QSKCGGBHBPGPKD-PNIUZAESSA-N
• XLogP: 2.90
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide (CID 122525422) is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide?

The canonical SMILES for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide is COc1ccc([C@@H]2C[C@@]2(C)NCCCC[C@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCS(=O)(=O)CC2)cc1.

What is the InChIKey of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide?

The InChIKey is QSKCGGBHBPGPKD-PNIUZAESSA-N. The full InChI is InChI=1S/C28H36FN3O5S/c1-28(19-24(28)20-8-12-23(37-2)13-9-20)30-14-4-3-5-25(27(34)32-15-17-38(35,36)18-16-32)31-26(33)21-6-10-22(29)11-7-21/h6-13,24-25,30H,3-5,14-19H2,1-2H3,(H,31,33)/t24-,25-,28+/m0/s1.

What are the key properties of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide?

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide has a molecular weight of 545.68 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 122525422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).