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

C14H20F3N3O5S2 — CID 155830881

IUPACN-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O3S2.C2HF3O2/c1-20(16,17)14-11-8-18-7-9-4-15(5-10(9)11)6-12-13-2-3-19-12;3-2(4,5)1(6)7/h2-3,9-11,14H,4-8H2,1H3;(H,6,7)/t9-,10-,11-;/m0./s1
InChIKeyZOQHPIDYZRCJOB-AELSBENASA-N
MW431.46 g/mol
LogP0.77
Rot. Bonds4

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

N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155830881) has the molecular formula C14H20F3N3O5S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155830881
Molecular FormulaC14H20F3N3O5S2
Molecular Weight431.46 g/mol
Exact Mass431.08
IUPAC NameN-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O3S2.C2HF3O2/c1-20(16,17)14-11-8-18-7-9-4-15(5-10(9)11)6-12-13-2-3-19-12;3-2(4,5)1(6)7/h2-3,9-11,14H,4-8H2,1H3;(H,6,7)/t9-,10-,11-;/m0./s1
InChIKeyZOQHPIDYZRCJOB-AELSBENASA-N
XLogP0.77
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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CID 155845733
CID 155845733
CID 155850553
CID 155850553
CID 155852759
CID 155852759
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CID 155866374
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CID 97386939
CID 97386939

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155830881) is N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N[C@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZOQHPIDYZRCJOB-AELSBENASA-N. The full InChI is InChI=1S/C12H19N3O3S2.C2HF3O2/c1-20(16,17)14-11-8-18-7-9-4-15(5-10(9)11)6-12-13-2-3-19-12;3-2(4,5)1(6)7/h2-3,9-11,14H,4-8H2,1H3;(H,6,7)/t9-,10-,11-;/m0./s1.
What are the key properties of N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).