2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide

C21H26ClF3N6O2S2 — CID 88751001

About 2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide

2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide (PubChem CID 88751001) has the molecular formula C21H26ClF3N6O2S2 and a molecular weight of 551.06 g/mol. Its IUPAC name is 2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide
• PubChem CID: 88751001
• Molecular Formula: C21H26ClF3N6O2S2
• Molecular Weight: 551.06 g/mol
• Exact Mass: 550.12
• IUPAC Name: 2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide
• SMILES: CCC(N)(CC)C(=O)Nc1nc2c(Cl)c3nc(NC(=O)C(N)(CC)CC)sc3c(C(F)(F)F)c2s1
• InChI: InChI=1S/C21H26ClF3N6O2S2/c1-5-19(26,6-2)15(32)30-17-28-11-10(22)12-14(9(13(11)34-17)21(23,24)25)35-18(29-12)31-16(33)20(27,7-3)8-4/h5-8,26-27H2,1-4H3,(H,28,30,32)(H,29,31,33)
• InChIKey: ITFKKNKDEABMGM-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 136.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.06
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide?

The IUPAC name of 2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide (CID 88751001) is 2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide.

What is the SMILES notation for 2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide?

The canonical SMILES for 2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide is CCC(N)(CC)C(=O)Nc1nc2c(Cl)c3nc(NC(=O)C(N)(CC)CC)sc3c(C(F)(F)F)c2s1.

What is the InChIKey of 2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide?

The InChIKey is ITFKKNKDEABMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N6O2S2/c1-5-19(26,6-2)15(32)30-17-28-11-10(22)12-14(9(13(11)34-17)21(23,24)25)35-18(29-12)31-16(33)20(27,7-3)8-4/h5-8,26-27H2,1-4H3,(H,28,30,32)(H,29,31,33).

What are the key properties of 2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide?

2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide has a molecular weight of 551.06 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide is sourced from PubChem (CID 88751001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).