N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C44H51FN8O6S2 — CID 178178917

About N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 178178917) has the molecular formula C44H51FN8O6S2 and a molecular weight of 871.07 g/mol. Its IUPAC name is N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 178178917
• Molecular Formula: C44H51FN8O6S2
• Molecular Weight: 871.07 g/mol
• Exact Mass: 870.34
• IUPAC Name: N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4CCN(C(=O)C5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)sc2-c2ccncn2)c1F
• InChI: InChI=1S/C44H51FN8O6S2/c1-2-26-61(58,59)50-35-5-3-4-34(38(35)45)39-40(36-12-19-46-27-47-36)60-42(49-39)29-13-22-52(23-14-29)44(57)31-17-24-53(25-18-31)43(56)30-15-20-51(21-16-30)32-8-6-28(7-9-32)33-10-11-37(54)48-41(33)55/h3-9,12,19,27,29-31,33,50H,2,10-11,13-18,20-26H2,1H3,(H,48,54,55)/t33-/m1/s1
• InChIKey: PEDOAVALTJSFHA-MGBGTMOVSA-N
• XLogP: 5.94
• TPSA: 174.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.07
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 178178917) is N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4CCN(C(=O)C5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)sc2-c2ccncn2)c1F.

What is the InChIKey of N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is PEDOAVALTJSFHA-MGBGTMOVSA-N. The full InChI is InChI=1S/C44H51FN8O6S2/c1-2-26-61(58,59)50-35-5-3-4-34(38(35)45)39-40(36-12-19-46-27-47-36)60-42(49-39)29-13-22-52(23-14-29)44(57)31-17-24-53(25-18-31)43(56)30-15-20-51(21-16-30)32-8-6-28(7-9-32)33-10-11-37(54)48-41(33)55/h3-9,12,19,27,29-31,33,50H,2,10-11,13-18,20-26H2,1H3,(H,48,54,55)/t33-/m1/s1.

What are the key properties of N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 871.07 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 178178917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).