N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide

C41H48FN5O3S — CID 156542504

About N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide

N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide (PubChem CID 156542504) has the molecular formula C41H48FN5O3S and a molecular weight of 709.93 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide
• PubChem CID: 156542504
• Molecular Formula: C41H48FN5O3S
• Molecular Weight: 709.93 g/mol
• Exact Mass: 709.35
• IUPAC Name: N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCC[C@@H]1C(c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccccc4)cc3)C2)CC1)n1ccnc1CC
• InChI: InChI=1S/C41H48FN5O3S/c1-3-39-43-22-25-47(39)41(32-10-8-11-33(42)26-32,37-14-9-15-38(37)44-40(48)4-2)31-20-23-45(24-21-31)27-30-28-46(29-30)34-16-18-36(19-17-34)51(49,50)35-12-6-5-7-13-35/h4-8,10-13,16-19,22,25-26,30-31,37-38H,2-3,9,14-15,20-21,23-24,27-29H2,1H3,(H,44,48)/t37-,38-,41?/m0/s1
• InChIKey: MPAMNKHWRZPMCD-SWHXDDSOSA-N
• XLogP: 6.48
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.93
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide?

The IUPAC name of N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide (CID 156542504) is N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide.

What is the SMILES notation for N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide?

The canonical SMILES for N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide is C=CC(=O)N[C@H]1CCC[C@@H]1C(c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccccc4)cc3)C2)CC1)n1ccnc1CC.

What is the InChIKey of N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide?

The InChIKey is MPAMNKHWRZPMCD-SWHXDDSOSA-N. The full InChI is InChI=1S/C41H48FN5O3S/c1-3-39-43-22-25-47(39)41(32-10-8-11-33(42)26-32,37-14-9-15-38(37)44-40(48)4-2)31-20-23-45(24-21-31)27-30-28-46(29-30)34-16-18-36(19-17-34)51(49,50)35-12-6-5-7-13-35/h4-8,10-13,16-19,22,25-26,30-31,37-38H,2-3,9,14-15,20-21,23-24,27-29H2,1H3,(H,44,48)/t37-,38-,41?/m0/s1.

What are the key properties of N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide?

N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide has a molecular weight of 709.93 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(2-ethylimidazol-1-yl)-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 156542504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).