N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C15H20F3N3O2S — CID 110289668

IUPACN-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(NC(=O)C1CCCN1C(=O)C(F)(F)F)c1nccs1
InChIInChI=1S/C15H20F3N3O2S/c1-9(2)8-10(13-19-5-7-24-13)20-12(22)11-4-3-6-21(11)14(23)15(16,17)18/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,20,22)
InChIKeyMVYKZFWLDBCHPV-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.90
Rot. Bonds5

About N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110289668) has the molecular formula C15H20F3N3O2S and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110289668
Molecular FormulaC15H20F3N3O2S
Molecular Weight363.41 g/mol
Exact Mass363.12
IUPAC NameN-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(NC(=O)C1CCCN1C(=O)C(F)(F)F)c1nccs1
InChIInChI=1S/C15H20F3N3O2S/c1-9(2)8-10(13-19-5-7-24-13)20-12(22)11-4-3-6-21(11)14(23)15(16,17)18/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,20,22)
InChIKeyMVYKZFWLDBCHPV-UHFFFAOYSA-N
XLogP2.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dysidenin
CID 10007601
Neodysidenin
CID 15482063
(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 10245529
Ac-Leu-Arg-thiazol-2-yl
CID 127042543
Ac-Leu-D-Arg-thiazol-2-yl
CID 127042544
(2R)-2-amino-2-cyclohexyl-1-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 70685028
(2R)-2-amino-2-cyclohexyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 70687196
Pseudodysidenin
CID 10745152
Dysideaproline C
CID 10972995
5,5,5-trichloro-4-methyl-2-[methyl-(4,4,4-trichloro-3-methylbutanoyl)amino]-N-[1-(1,3-thiazol-2-yl)ethyl]pentanamide
CID 128257
5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide
CID 73196124
Nordysidenin
CID 10721006

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110289668) is N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is CC(C)CC(NC(=O)C1CCCN1C(=O)C(F)(F)F)c1nccs1.
What is the InChIKey of N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is MVYKZFWLDBCHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S/c1-9(2)8-10(13-19-5-7-24-13)20-12(22)11-4-3-6-21(11)14(23)15(16,17)18/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,20,22).
What are the key properties of N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 363.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110289668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).