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

C27H30FN5O4S — CID 122488451

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

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-pyrazol-1-ylbenzamide (PubChem CID 122488451) has the molecular formula C27H30FN5O4S and a molecular weight of 539.63 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]-4-pyrazol-1-ylbenzamide.

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]-4-pyrazol-1-ylbenzamide
• PubChem CID: 122488451
• Molecular Formula: C27H30FN5O4S
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.20
• 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]-4-pyrazol-1-ylbenzamide
• SMILES: O=C(N[C@@H](CCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C27H30FN5O4S/c28-21-6-2-19(3-7-21)23-18-25(23)29-12-10-24(27(35)32-14-16-38(36,37)17-15-32)31-26(34)20-4-8-22(9-5-20)33-13-1-11-30-33/h1-9,11,13,23-25,29H,10,12,14-18H2,(H,31,34)/t23-,24-,25+/m0/s1
• InChIKey: UAAVHGNLKBYNRH-CCDWMCETSA-N
• XLogP: 1.90
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-4-pyrazol-1-ylbenzamide?

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]-4-pyrazol-1-ylbenzamide (CID 122488451) is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-pyrazol-1-ylbenzamide.

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]-4-pyrazol-1-ylbenzamide?

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]-4-pyrazol-1-ylbenzamide is O=C(N[C@@H](CCN[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)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-pyrazol-1-ylbenzamide?

The InChIKey is UAAVHGNLKBYNRH-CCDWMCETSA-N. The full InChI is InChI=1S/C27H30FN5O4S/c28-21-6-2-19(3-7-21)23-18-25(23)29-12-10-24(27(35)32-14-16-38(36,37)17-15-32)31-26(34)20-4-8-22(9-5-20)33-13-1-11-30-33/h1-9,11,13,23-25,29H,10,12,14-18H2,(H,31,34)/t23-,24-,25+/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]-4-pyrazol-1-ylbenzamide?

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-pyrazol-1-ylbenzamide has a molecular weight of 539.63 g/mol, XLogP of 1.90, 9 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)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 122488451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).