N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C46H52FN9O5S2 — CID 178178696

About N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 178178696) has the molecular formula C46H52FN9O5S2 and a molecular weight of 894.11 g/mol. Its IUPAC name is N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 178178696
• Molecular Formula: C46H52FN9O5S2
• Molecular Weight: 894.11 g/mol
• Exact Mass: 893.35
• IUPAC Name: N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C)sc2-c2ccnc(Nc3ccc(C4CCN(C(=O)CC5CCN(c6ccc(N[C@H]7CCC(=O)NC7=O)cc6)CC5)CC4)cc3)n2)c1F
• InChI: InChI=1S/C46H52FN9O5S2/c1-3-27-63(60,61)54-37-6-4-5-36(42(37)47)43-44(62-29(2)49-43)38-17-22-48-46(52-38)51-34-9-7-31(8-10-34)32-20-25-56(26-21-32)41(58)28-30-18-23-55(24-19-30)35-13-11-33(12-14-35)50-39-15-16-40(57)53-45(39)59/h4-14,17,22,30,32,39,50,54H,3,15-16,18-21,23-28H2,1-2H3,(H,48,51,52)(H,53,57,59)/t39-/m0/s1
• InChIKey: IGGPBMJJAVEIED-KDXMTYKHSA-N
• XLogP: 7.84
• TPSA: 178.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.11
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 178178696) is N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C)sc2-c2ccnc(Nc3ccc(C4CCN(C(=O)CC5CCN(c6ccc(N[C@H]7CCC(=O)NC7=O)cc6)CC5)CC4)cc3)n2)c1F.

What is the InChIKey of N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is IGGPBMJJAVEIED-KDXMTYKHSA-N. The full InChI is InChI=1S/C46H52FN9O5S2/c1-3-27-63(60,61)54-37-6-4-5-36(42(37)47)43-44(62-29(2)49-43)38-17-22-48-46(52-38)51-34-9-7-31(8-10-34)32-20-25-56(26-21-32)41(58)28-30-18-23-55(24-19-30)35-13-11-33(12-14-35)50-39-15-16-40(57)53-45(39)59/h4-14,17,22,30,32,39,50,54H,3,15-16,18-21,23-28H2,1-2H3,(H,48,51,52)(H,53,57,59)/t39-/m0/s1.

What are the key properties of N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 894.11 g/mol, XLogP of 7.84, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[4-[1-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-4-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 178178696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).