tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate

C20H21F4N5O3S — CID 162546107

About tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate

tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate (PubChem CID 162546107) has the molecular formula C20H21F4N5O3S and a molecular weight of 487.48 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
• PubChem CID: 162546107
• Molecular Formula: C20H21F4N5O3S
• Molecular Weight: 487.48 g/mol
• Exact Mass: 487.13
• IUPAC Name: tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)NC(=CN)/C=N/CC(F)F
• InChI: InChI=1S/C20H21F4N5O3S/c1-20(2,3)32-19(31)29-18-15(16(30)27-10(7-25)8-26-9-13(23)24)28-17(33-18)14-11(21)5-4-6-12(14)22/h4-8,13H,9,25H2,1-3H3,(H,27,30)(H,29,31)/b10-7?,26-8+
• InChIKey: PVHVCIPBTDFEBA-DUVQPANNSA-N
• XLogP: 4.30
• TPSA: 118.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate (CID 162546107) is tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)NC(=CN)/C=N/CC(F)F.

What is the InChIKey of tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate?

The InChIKey is PVHVCIPBTDFEBA-DUVQPANNSA-N. The full InChI is InChI=1S/C20H21F4N5O3S/c1-20(2,3)32-19(31)29-18-15(16(30)27-10(7-25)8-26-9-13(23)24)28-17(33-18)14-11(21)5-4-6-12(14)22/h4-8,13H,9,25H2,1-3H3,(H,27,30)(H,29,31)/b10-7?,26-8+.

What are the key properties of tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate?

tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate has a molecular weight of 487.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 162546107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).