[2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate

C24H27F3N4O7S2 — CID 170151072

About [2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate

[2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 170151072) has the molecular formula C24H27F3N4O7S2 and a molecular weight of 604.63 g/mol. Its IUPAC name is [2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 170151072
• Molecular Formula: C24H27F3N4O7S2
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.13
• IUPAC Name: [2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: NCc1cncc(S(=O)(=O)N2C[C@@H](C(=O)N3CCS(=O)(=O)CC3)C[C@@H](c3ccccc3OC(=O)C(F)(F)F)C2)c1
• InChI: InChI=1S/C24H27F3N4O7S2/c25-24(26,27)23(33)38-21-4-2-1-3-20(21)17-10-18(22(32)30-5-7-39(34,35)8-6-30)15-31(14-17)40(36,37)19-9-16(11-28)12-29-13-19/h1-4,9,12-13,17-18H,5-8,10-11,14-15,28H2/t17-,18+/m1/s1
• InChIKey: ZXWZLXOABPMSAT-MSOLQXFVSA-N
• XLogP: 1.06
• TPSA: 157.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate (CID 170151072) is [2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate is NCc1cncc(S(=O)(=O)N2C[C@@H](C(=O)N3CCS(=O)(=O)CC3)C[C@@H](c3ccccc3OC(=O)C(F)(F)F)C2)c1.

What is the InChIKey of [2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is ZXWZLXOABPMSAT-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H27F3N4O7S2/c25-24(26,27)23(33)38-21-4-2-1-3-20(21)17-10-18(22(32)30-5-7-39(34,35)8-6-30)15-31(14-17)40(36,37)19-9-16(11-28)12-29-13-19/h1-4,9,12-13,17-18H,5-8,10-11,14-15,28H2/t17-,18+/m1/s1.

What are the key properties of [2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate?

[2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 604.63 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S,5S)-1-[[5-(aminomethyl)-3-pyridinyl]sulfonyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-3-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170151072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).