3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide

C32H33FN4O2S — CID 159030062

About 3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide

3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide (PubChem CID 159030062) has the molecular formula C32H33FN4O2S and a molecular weight of 556.71 g/mol. Its IUPAC name is 3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide
• PubChem CID: 159030062
• Molecular Formula: C32H33FN4O2S
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.23
• IUPAC Name: 3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide
• SMILES: CNC(=O)N1CC(c2ccc(-c3sc(-c4ccc(F)cc4)nc3[C@@H]3CCCC[C@H]3C(=O)CC3(C#N)CC3)cc2)C1
• InChI: InChI=1S/C32H33FN4O2S/c1-35-31(39)37-17-23(18-37)20-6-8-21(9-7-20)29-28(36-30(40-29)22-10-12-24(33)13-11-22)26-5-3-2-4-25(26)27(38)16-32(19-34)14-15-32/h6-13,23,25-26H,2-5,14-18H2,1H3,(H,35,39)/t25-,26-/m1/s1
• InChIKey: JUTRNDZMRJZGAE-CLJLJLNGSA-N
• XLogP: 6.89
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide?

The IUPAC name of 3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide (CID 159030062) is 3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide.

What is the SMILES notation for 3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide?

The canonical SMILES for 3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide is CNC(=O)N1CC(c2ccc(-c3sc(-c4ccc(F)cc4)nc3[C@@H]3CCCC[C@H]3C(=O)CC3(C#N)CC3)cc2)C1.

What is the InChIKey of 3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide?

The InChIKey is JUTRNDZMRJZGAE-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H33FN4O2S/c1-35-31(39)37-17-23(18-37)20-6-8-21(9-7-20)29-28(36-30(40-29)22-10-12-24(33)13-11-22)26-5-3-2-4-25(26)27(38)16-32(19-34)14-15-32/h6-13,23,25-26H,2-5,14-18H2,1H3,(H,35,39)/t25-,26-/m1/s1.

What are the key properties of 3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide?

3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide is sourced from PubChem (CID 159030062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).