1,3-thiazol-4-yl N-[[3-(quinolin-7-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

C28H25F3N4O3S — CID 90353650

About 1,3-thiazol-4-yl N-[[3-(quinolin-7-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

1,3-thiazol-4-yl N-[[3-(quinolin-7-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 90353650) has the molecular formula C28H25F3N4O3S and a molecular weight of 554.59 g/mol. Its IUPAC name is 1,3-thiazol-4-yl N-[[3-(quinolin-7-ylmethyl)-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-(quinolin-7-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 90353650
• Molecular Formula: C28H25F3N4O3S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.16
• IUPAC Name: 1,3-thiazol-4-yl N-[[3-(quinolin-7-ylmethyl)-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(Cc3ccc4cccnc4c3)CC21
• InChI: InChI=1S/C28H25F3N4O3S/c29-28(30,31)38-21-5-1-3-18(9-21)12-35(27(36)37-26-16-39-17-33-26)15-24-22-13-34(14-23(22)24)11-19-6-7-20-4-2-8-32-25(20)10-19/h1-10,16-17,22-24H,11-15H2
• InChIKey: OXKAEWBWPHOOKE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 67.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl N-[[3-(quinolin-7-ylmethyl)-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-(quinolin-7-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 90353650) is 1,3-thiazol-4-yl N-[[3-(quinolin-7-ylmethyl)-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-(quinolin-7-ylmethyl)-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-(quinolin-7-ylmethyl)-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(Cc3ccc4cccnc4c3)CC21.

What is the InChIKey of 1,3-thiazol-4-yl N-[[3-(quinolin-7-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The InChIKey is OXKAEWBWPHOOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3S/c29-28(30,31)38-21-5-1-3-18(9-21)12-35(27(36)37-26-16-39-17-33-26)15-24-22-13-34(14-23(22)24)11-19-6-7-20-4-2-8-32-25(20)10-19/h1-10,16-17,22-24H,11-15H2.

What are the key properties of 1,3-thiazol-4-yl N-[[3-(quinolin-7-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

1,3-thiazol-4-yl N-[[3-(quinolin-7-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 554.59 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-4-yl N-[[3-(quinolin-7-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 90353650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).