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

C26H26F3N3O3S — CID 90353617

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

1,3-thiazol-4-yl N-[[3-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 90353617) has the molecular formula C26H26F3N3O3S and a molecular weight of 517.57 g/mol. Its IUPAC name is 1,3-thiazol-4-yl N-[[3-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 90353617
• Molecular Formula: C26H26F3N3O3S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.16
• IUPAC Name: 1,3-thiazol-4-yl N-[[3-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• SMILES: Cc1ccc(CN2CC3C(C2)C3CN(Cc2cccc(OC(F)(F)F)c2)C(=O)Oc2cscn2)cc1
• InChI: InChI=1S/C26H26F3N3O3S/c1-17-5-7-18(8-6-17)10-31-12-21-22(13-31)23(21)14-32(25(33)34-24-15-36-16-30-24)11-19-3-2-4-20(9-19)35-26(27,28)29/h2-9,15-16,21-23H,10-14H2,1H3
• InChIKey: NFZHMJJKIIUKOG-UHFFFAOYSA-N
• XLogP: 5.73
• 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	517.57
LogP ≤ 5	5.73
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-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 90353617) is 1,3-thiazol-4-yl N-[[3-[(4-methylphenyl)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-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is Cc1ccc(CN2CC3C(C2)C3CN(Cc2cccc(OC(F)(F)F)c2)C(=O)Oc2cscn2)cc1.

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

The InChIKey is NFZHMJJKIIUKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3S/c1-17-5-7-18(8-6-17)10-31-12-21-22(13-31)23(21)14-32(25(33)34-24-15-36-16-30-24)11-19-3-2-4-20(9-19)35-26(27,28)29/h2-9,15-16,21-23H,10-14H2,1H3.

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

1,3-thiazol-4-yl N-[[3-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 517.57 g/mol, XLogP of 5.73, 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-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 90353617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).