[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate

C29H32FN3O3S — CID 172622736

About [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate

[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate (PubChem CID 172622736) has the molecular formula C29H32FN3O3S and a molecular weight of 521.66 g/mol. Its IUPAC name is [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
• PubChem CID: 172622736
• Molecular Formula: C29H32FN3O3S
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.21
• IUPAC Name: [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
• SMILES: C=C(O)C1(c2ccc(N3CCC(c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4F)CC3)cc2)CC1
• InChI: InChI=1S/C29H32FN3O3S/c1-18-26(31-28(35)36-19(2)24-6-4-5-7-25(24)30)27(37-32-18)21-12-16-33(17-13-21)23-10-8-22(9-11-23)29(14-15-29)20(3)34/h4-11,19,21,34H,3,12-17H2,1-2H3,(H,31,35)/t19-/m1/s1
• InChIKey: ZAUCQKQIURQGBE-LJQANCHMSA-N
• XLogP: 7.39
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate (CID 172622736) is [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate is C=C(O)C1(c2ccc(N3CCC(c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4F)CC3)cc2)CC1.

What is the InChIKey of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate?

The InChIKey is ZAUCQKQIURQGBE-LJQANCHMSA-N. The full InChI is InChI=1S/C29H32FN3O3S/c1-18-26(31-28(35)36-19(2)24-6-4-5-7-25(24)30)27(37-32-18)21-12-16-33(17-13-21)23-10-8-22(9-11-23)29(14-15-29)20(3)34/h4-11,19,21,34H,3,12-17H2,1-2H3,(H,31,35)/t19-/m1/s1.

What are the key properties of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate?

[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate has a molecular weight of 521.66 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate is sourced from PubChem (CID 172622736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).