(4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one

C29H30F2N4O3S — CID 171414142

About (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one

(4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one (PubChem CID 171414142) has the molecular formula C29H30F2N4O3S and a molecular weight of 552.65 g/mol. Its IUPAC name is (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one.

Molecular Properties

• Compound Name: (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one
• PubChem CID: 171414142
• Molecular Formula: C29H30F2N4O3S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.20
• IUPAC Name: (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one
• SMILES: COC1CCC(n2c([C@H]3CCSC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
• InChI: InChI=1S/C29H30F2N4O3S/c1-16-27(17(2)38-33-16)18-4-11-25-24(14-18)32-28(34(25)19-5-8-21(37-3)9-6-19)26-12-13-39-29(36)35(26)20-7-10-22(30)23(31)15-20/h4,7,10-11,14-15,19,21,26H,5-6,8-9,12-13H2,1-3H3/t19?,21?,26-/m1/s1
• InChIKey: LLPJIAZKCYSPBI-YBFPRZSNSA-N
• XLogP: 7.52
• TPSA: 73.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one?

The IUPAC name of (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one (CID 171414142) is (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one.

What is the SMILES notation for (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one?

The canonical SMILES for (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one is COC1CCC(n2c([C@H]3CCSC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1.

What is the InChIKey of (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one?

The InChIKey is LLPJIAZKCYSPBI-YBFPRZSNSA-N. The full InChI is InChI=1S/C29H30F2N4O3S/c1-16-27(17(2)38-33-16)18-4-11-25-24(14-18)32-28(34(25)19-5-8-21(37-3)9-6-19)26-12-13-39-29(36)35(26)20-7-10-22(30)23(31)15-20/h4,7,10-11,14-15,19,21,26H,5-6,8-9,12-13H2,1-3H3/t19?,21?,26-/m1/s1.

What are the key properties of (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one?

(4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one has a molecular weight of 552.65 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one is sourced from PubChem (CID 171414142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).