(2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide

C17H19F3N4O3S — CID 122633237

IUPAC(2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCCNCC(=O)N1CCC[C@@H]1C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C17H19F3N4O3S/c1-2-21-9-14(25)24-7-3-4-12(24)15(26)23-16-22-11-6-5-10(8-13(11)28-16)27-17(18,19)20/h5-6,8,12,21H,2-4,7,9H2,1H3,(H,22,23,26)/t12-/m1/s1
InChIKeyDKOZHAOIFHAEPL-GFCCVEGCSA-N
MW416.43 g/mol
LogP2.73
Rot. Bonds6

About (2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide

(2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 122633237) has the molecular formula C17H19F3N4O3S and a molecular weight of 416.43 g/mol. Its IUPAC name is (2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID122633237
Molecular FormulaC17H19F3N4O3S
Molecular Weight416.43 g/mol
Exact Mass416.11
IUPAC Name(2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCCNCC(=O)N1CCC[C@@H]1C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C17H19F3N4O3S/c1-2-21-9-14(25)24-7-3-4-12(24)15(26)23-16-22-11-6-5-10(8-13(11)28-16)27-17(18,19)20/h5-6,8,12,21H,2-4,7,9H2,1H3,(H,22,23,26)/t12-/m1/s1
InChIKeyDKOZHAOIFHAEPL-GFCCVEGCSA-N
XLogP2.73
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-amino-3,3-dimethylbut-1-en-2-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
CID 146944788
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
CID 134229072
(2R)-1-[2-(methylamino)acetyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235955
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235943
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235951
1-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclobutane-1-carboxamide
CID 122624961
2-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclopropane-1-carboxamide
CID 42958187
2-pyrrolidin-2-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119696765
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 43049380

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide (CID 122633237) is (2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide is CCNCC(=O)N1CCC[C@@H]1C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of (2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is DKOZHAOIFHAEPL-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19F3N4O3S/c1-2-21-9-14(25)24-7-3-4-12(24)15(26)23-16-22-11-6-5-10(8-13(11)28-16)27-17(18,19)20/h5-6,8,12,21H,2-4,7,9H2,1H3,(H,22,23,26)/t12-/m1/s1.
What are the key properties of (2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?
(2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 416.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122633237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).