tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C21H22FN3O3S — CID 108761711

About tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 108761711) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 108761711
• Molecular Formula: C21H22FN3O3S
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.14
• IUPAC Name: tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Nc1nc2ccc(F)cc2s1
• InChI: InChI=1S/C21H22FN3O3S/c1-21(2,3)28-20(27)24-16(11-13-7-5-4-6-8-13)18(26)25-19-23-15-10-9-14(22)12-17(15)29-19/h4-10,12,16H,11H2,1-3H3,(H,24,27)(H,23,25,26)
• InChIKey: PIXKXCJBNLJGGI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 108761711) is tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Nc1nc2ccc(F)cc2s1.

What is the InChIKey of tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is PIXKXCJBNLJGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-21(2,3)28-20(27)24-16(11-13-7-5-4-6-8-13)18(26)25-19-23-15-10-9-14(22)12-17(15)29-19/h4-10,12,16H,11H2,1-3H3,(H,24,27)(H,23,25,26).

What are the key properties of tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 108761711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).