2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid

C18H24F3N3O4S — CID 155829174

IUPAC2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3nccs3)C[C@@H]12)NC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-15(18-13-1-2-13)5-11-9-21-10-12-6-19(7-14(11)12)8-16-17-3-4-22-16;3-2(4,5)1(6)7/h3-4,11-14H,1-2,5-10H2,(H,18,20);(H,6,7)/t11-,12-,14+;/m1./s1
InChIKeyUUPOBNJJGRVWBI-KGPGMOODSA-N
MW435.47 g/mol
LogP2.14
Rot. Bonds5

About 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid

2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155829174) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155829174
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3nccs3)C[C@@H]12)NC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-15(18-13-1-2-13)5-11-9-21-10-12-6-19(7-14(11)12)8-16-17-3-4-22-16;3-2(4,5)1(6)7/h3-4,11-14H,1-2,5-10H2,(H,18,20);(H,6,7)/t11-,12-,14+;/m1./s1
InChIKeyUUPOBNJJGRVWBI-KGPGMOODSA-N
XLogP2.14
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;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 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid (CID 155829174) is 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid is O=C(C[C@@H]1COC[C@H]2CN(Cc3nccs3)C[C@@H]12)NC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UUPOBNJJGRVWBI-KGPGMOODSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c20-15(18-13-1-2-13)5-11-9-21-10-12-6-19(7-14(11)12)8-16-17-3-4-22-16;3-2(4,5)1(6)7/h3-4,11-14H,1-2,5-10H2,(H,18,20);(H,6,7)/t11-,12-,14+;/m1./s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 435.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).