(1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid

C16H19F3N2O3S — CID 154887358

IUPAC(1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)sc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2OS.C2HF3O2/c1-8-9(2)18-13(16-8)7-15-14(17)12-6-10-3-4-11(12)5-10;3-2(4,5)1(6)7/h3-4,10-12H,5-7H2,1-2H3,(H,15,17);(H,6,7)/t10-,11+,12-;/m1./s1
InChIKeyQRJKIOVAJPGNGF-QMCLHUHBSA-N
MW376.40 g/mol
LogP3.22
Rot. Bonds3

About (1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid

(1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154887358) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is (1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154887358
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name(1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)sc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2OS.C2HF3O2/c1-8-9(2)18-13(16-8)7-15-14(17)12-6-10-3-4-11(12)5-10;3-2(4,5)1(6)7/h3-4,10-12H,5-7H2,1-2H3,(H,15,17);(H,6,7)/t10-,11+,12-;/m1./s1
InChIKeyQRJKIOVAJPGNGF-QMCLHUHBSA-N
XLogP3.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 154887358) is (1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)sc1C.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QRJKIOVAJPGNGF-QMCLHUHBSA-N. The full InChI is InChI=1S/C14H18N2OS.C2HF3O2/c1-8-9(2)18-13(16-8)7-15-14(17)12-6-10-3-4-11(12)5-10;3-2(4,5)1(6)7/h3-4,10-12H,5-7H2,1-2H3,(H,15,17);(H,6,7)/t10-,11+,12-;/m1./s1.
What are the key properties of (1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid?
(1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 376.40 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).