(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide

C19H23F3N4O3S — CID 134229072

IUPAC(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(N)C(=O)N1CCC[C@H]1C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C19H23F3N4O3S/c1-18(2,3)14(23)16(28)26-8-4-5-12(26)15(27)25-17-24-11-7-6-10(9-13(11)30-17)29-19(20,21)22/h6-7,9,12,14H,4-5,8,23H2,1-3H3,(H,24,25,27)/t12-,14?/m0/s1
InChIKeyUDNLZCXEEKKQFC-NBFOIZRFSA-N
MW444.48 g/mol
LogP3.50
Rot. Bonds4

About (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 134229072) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID134229072
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(N)C(=O)N1CCC[C@H]1C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C19H23F3N4O3S/c1-18(2,3)14(23)16(28)26-8-4-5-12(26)15(27)25-17-24-11-7-6-10(9-13(11)30-17)29-19(20,21)22/h6-7,9,12,14H,4-5,8,23H2,1-3H3,(H,24,25,27)/t12-,14?/m0/s1
InChIKeyUDNLZCXEEKKQFC-NBFOIZRFSA-N
XLogP3.50
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.50
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
(2R)-1-[2-(ethylamino)acetyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
CID 122633237
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235936
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235935
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625153
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235943
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235951
1-cyclopentyl-5-oxo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 167895842
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 40646581

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide (CID 134229072) is (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)C(N)C(=O)N1CCC[C@H]1C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is UDNLZCXEEKKQFC-NBFOIZRFSA-N. The full InChI is InChI=1S/C19H23F3N4O3S/c1-18(2,3)14(23)16(28)26-8-4-5-12(26)15(27)25-17-24-11-7-6-10(9-13(11)30-17)29-19(20,21)22/h6-7,9,12,14H,4-5,8,23H2,1-3H3,(H,24,25,27)/t12-,14?/m0/s1.
What are the key properties of (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 444.48 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134229072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).