1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

C25H23ClF3N3O3S — CID 90353546

About 1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 90353546) has the molecular formula C25H23ClF3N3O3S and a molecular weight of 537.99 g/mol. Its IUPAC name is 1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 90353546
• Molecular Formula: C25H23ClF3N3O3S
• Molecular Weight: 537.99 g/mol
• Exact Mass: 537.11
• IUPAC Name: 1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• SMILES: O=C(Oc1cscn1)N(Cc1cccc(OC(F)(F)F)c1)CC1C2CN(Cc3cccc(Cl)c3)CC21
• InChI: InChI=1S/C25H23ClF3N3O3S/c26-18-5-1-3-16(7-18)9-31-11-20-21(12-31)22(20)13-32(24(33)34-23-14-36-15-30-23)10-17-4-2-6-19(8-17)35-25(27,28)29/h1-8,14-15,20-22H,9-13H2
• InChIKey: UWYLULKFHTUXKB-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.99
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The IUPAC name of 1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 90353546) is 1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

What is the SMILES notation for 1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The canonical SMILES for 1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is O=C(Oc1cscn1)N(Cc1cccc(OC(F)(F)F)c1)CC1C2CN(Cc3cccc(Cl)c3)CC21.

What is the InChIKey of 1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The InChIKey is UWYLULKFHTUXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3S/c26-18-5-1-3-16(7-18)9-31-11-20-21(12-31)22(20)13-32(24(33)34-23-14-36-15-30-23)10-17-4-2-6-19(8-17)35-25(27,28)29/h1-8,14-15,20-22H,9-13H2.

What are the key properties of 1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 537.99 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-4-yl N-[[3-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 90353546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).