N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C13H16F3N3O4S — CID 127022779

IUPACN-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN[C@@H]2CCCO[C@@H]21)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N3O2S.C2HF3O2/c15-11(9-5-17-6-13-9)14-8-4-12-7-2-1-3-16-10(7)8;3-2(4,5)1(6)7/h5-8,10,12H,1-4H2,(H,14,15);(H,6,7)/t7-,8-,10+;/m1./s1
InChIKeyZMLJRAQEXDUHHP-NDYRHZEOSA-N
MW367.35 g/mol
LogP1.03
Rot. Bonds2

About N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022779) has the molecular formula C13H16F3N3O4S and a molecular weight of 367.35 g/mol. Its IUPAC name is N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022779
Molecular FormulaC13H16F3N3O4S
Molecular Weight367.35 g/mol
Exact Mass367.08
IUPAC NameN-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN[C@@H]2CCCO[C@@H]21)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N3O2S.C2HF3O2/c15-11(9-5-17-6-13-9)14-8-4-12-7-2-1-3-16-10(7)8;3-2(4,5)1(6)7/h5-8,10,12H,1-4H2,(H,14,15);(H,6,7)/t7-,8-,10+;/m1./s1
InChIKeyZMLJRAQEXDUHHP-NDYRHZEOSA-N
XLogP1.03
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127022779) is N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1CN[C@@H]2CCCO[C@@H]21)c1cscn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZMLJRAQEXDUHHP-NDYRHZEOSA-N. The full InChI is InChI=1S/C11H15N3O2S.C2HF3O2/c15-11(9-5-17-6-13-9)14-8-4-12-7-2-1-3-16-10(7)8;3-2(4,5)1(6)7/h5-8,10,12H,1-4H2,(H,14,15);(H,6,7)/t7-,8-,10+;/m1./s1.
What are the key properties of N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 367.35 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).