(2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide

C19H23F3N4O2S — CID 146944788

About (2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide

(2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 146944788) has the molecular formula C19H23F3N4O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is (2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 146944788
• Molecular Formula: C19H23F3N4O2S
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.15
• IUPAC Name: (2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: C=C(N1CCC[C@@H]1C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)C(C)(C)CN
• InChI: InChI=1S/C19H23F3N4O2S/c1-11(18(2,3)10-23)26-8-4-5-14(26)16(27)25-17-24-13-7-6-12(9-15(13)29-17)28-19(20,21)22/h6-7,9,14H,1,4-5,8,10,23H2,2-3H3,(H,24,25,27)/t14-/m1/s1
• InChIKey: AHOUREMVTGAPIX-CQSZACIVSA-N
• XLogP: 4.10
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.48
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide (CID 146944788) is (2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide is C=C(N1CCC[C@@H]1C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)C(C)(C)CN.

What is the InChIKey of (2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is AHOUREMVTGAPIX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23F3N4O2S/c1-11(18(2,3)10-23)26-8-4-5-14(26)16(27)25-17-24-13-7-6-12(9-15(13)29-17)28-19(20,21)22/h6-7,9,14H,1,4-5,8,10,23H2,2-3H3,(H,24,25,27)/t14-/m1/s1.

What are the key properties of (2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?

(2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 428.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146944788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).