N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-3-phenylbenzamide

C30H32FN3O4S — CID 122488639

About N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-3-phenylbenzamide

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-3-phenylbenzamide (PubChem CID 122488639) has the molecular formula C30H32FN3O4S and a molecular weight of 549.67 g/mol. Its IUPAC name is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-3-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-3-phenylbenzamide
• PubChem CID: 122488639
• Molecular Formula: C30H32FN3O4S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.21
• IUPAC Name: N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-3-phenylbenzamide
• SMILES: O=C(N[C@@H](CCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C30H32FN3O4S/c31-25-11-9-22(10-12-25)26-20-28(26)32-14-13-27(30(36)34-15-17-39(37,38)18-16-34)33-29(35)24-8-4-7-23(19-24)21-5-2-1-3-6-21/h1-12,19,26-28,32H,13-18,20H2,(H,33,35)/t26-,27-,28+/m0/s1
• InChIKey: WKHVTHRIIQIFLE-HZFUHODCSA-N
• XLogP: 3.38
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-3-phenylbenzamide (CID 122488639) is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-3-phenylbenzamide.

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

The canonical SMILES for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-3-phenylbenzamide is O=C(N[C@@H](CCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1cccc(-c2ccccc2)c1.

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

The InChIKey is WKHVTHRIIQIFLE-HZFUHODCSA-N. The full InChI is InChI=1S/C30H32FN3O4S/c31-25-11-9-22(10-12-25)26-20-28(26)32-14-13-27(30(36)34-15-17-39(37,38)18-16-34)33-29(35)24-8-4-7-23(19-24)21-5-2-1-3-6-21/h1-12,19,26-28,32H,13-18,20H2,(H,33,35)/t26-,27-,28+/m0/s1.

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

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-3-phenylbenzamide has a molecular weight of 549.67 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-3-phenylbenzamide is sourced from PubChem (CID 122488639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).