N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C14H18F3N3O4S — CID 127023885

IUPACN-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O2S.C2HF3O2/c1-15-5-8(11-10(15)3-2-4-17-11)14-12(16)9-6-18-7-13-9;3-2(4,5)1(6)7/h6-8,10-11H,2-5H2,1H3,(H,14,16);(H,6,7)/t8-,10-,11-;/m0./s1
InChIKeyFICIBHHJLOWLEL-CPWVZUBPSA-N
MW381.38 g/mol
LogP1.37
Rot. Bonds2

About N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023885) has the molecular formula C14H18F3N3O4S and a molecular weight of 381.38 g/mol. Its IUPAC name is N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023885
Molecular FormulaC14H18F3N3O4S
Molecular Weight381.38 g/mol
Exact Mass381.10
IUPAC NameN-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O2S.C2HF3O2/c1-15-5-8(11-10(15)3-2-4-17-11)14-12(16)9-6-18-7-13-9;3-2(4,5)1(6)7/h6-8,10-11H,2-5H2,1H3,(H,14,16);(H,6,7)/t8-,10-,11-;/m0./s1
InChIKeyFICIBHHJLOWLEL-CPWVZUBPSA-N
XLogP1.37
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127023885) is N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CN1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FICIBHHJLOWLEL-CPWVZUBPSA-N. The full InChI is InChI=1S/C12H17N3O2S.C2HF3O2/c1-15-5-8(11-10(15)3-2-4-17-11)14-12(16)9-6-18-7-13-9;3-2(4,5)1(6)7/h6-8,10-11H,2-5H2,1H3,(H,14,16);(H,6,7)/t8-,10-,11-;/m0./s1.
What are the key properties of N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 381.38 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).