N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C15H22F3N3O5S2 — CID 155859295

IUPACN-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC[C@H]1OC[C@H]2CN(Cc3nccs3)CC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S2.C2HF3O2/c1-21(17,18)15-6-12-11-2-4-16(7-10(11)9-19-12)8-13-14-3-5-20-13;3-2(4,5)1(6)7/h3,5,10-12,15H,2,4,6-9H2,1H3;(H,6,7)/t10-,11-,12-;/m1./s1
InChIKeyCUGRSBZLLDAILY-AUYLJXNTSA-N
MW445.49 g/mol
LogP1.16
Rot. Bonds5

About N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155859295) has the molecular formula C15H22F3N3O5S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155859295
Molecular FormulaC15H22F3N3O5S2
Molecular Weight445.49 g/mol
Exact Mass445.10
IUPAC NameN-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC[C@H]1OC[C@H]2CN(Cc3nccs3)CC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S2.C2HF3O2/c1-21(17,18)15-6-12-11-2-4-16(7-10(11)9-19-12)8-13-14-3-5-20-13;3-2(4,5)1(6)7/h3,5,10-12,15H,2,4,6-9H2,1H3;(H,6,7)/t10-,11-,12-;/m1./s1
InChIKeyCUGRSBZLLDAILY-AUYLJXNTSA-N
XLogP1.16
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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CID 155825749
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CID 155826447
CID 155830445
CID 155830445
CID 155830881
CID 155830881
CID 155835147
CID 155835147
CID 155839646
CID 155839646
CID 155840612
CID 155840612
CID 155845125
CID 155845125
CID 155849802
CID 155849802
CID 155850553
CID 155850553

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155859295) is N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC[C@H]1OC[C@H]2CN(Cc3nccs3)CC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CUGRSBZLLDAILY-AUYLJXNTSA-N. The full InChI is InChI=1S/C13H21N3O3S2.C2HF3O2/c1-21(17,18)15-6-12-11-2-4-16(7-10(11)9-19-12)8-13-14-3-5-20-13;3-2(4,5)1(6)7/h3,5,10-12,15H,2,4,6-9H2,1H3;(H,6,7)/t10-,11-,12-;/m1./s1.
What are the key properties of N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 445.49 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).