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

C16H24F3N3O5S2 — CID 155840034

IUPACN-[[(1S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@@H]3[C@@H](CO[C@@H]3CNS(C)(=O)=O)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-10-16-12(9-21-10)7-17-4-3-13-11(6-17)8-20-14(13)5-15-22(2,18)19;3-2(4,5)1(6)7/h9,11,13-15H,3-8H2,1-2H3;(H,6,7)/t11-,13-,14-;/m1./s1
InChIKeyCEMCPHBKXQXJRO-JUDVJHIWSA-N
MW459.51 g/mol
LogP1.47
Rot. Bonds5

About N-[[(1S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155840034) has the molecular formula C16H24F3N3O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[[(1S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155840034
Molecular FormulaC16H24F3N3O5S2
Molecular Weight459.51 g/mol
Exact Mass459.11
IUPAC NameN-[[(1S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@@H]3[C@@H](CO[C@@H]3CNS(C)(=O)=O)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-10-16-12(9-21-10)7-17-4-3-13-11(6-17)8-20-14(13)5-15-22(2,18)19;3-2(4,5)1(6)7/h9,11,13-15H,3-8H2,1-2H3;(H,6,7)/t11-,13-,14-;/m1./s1
InChIKeyCEMCPHBKXQXJRO-JUDVJHIWSA-N
XLogP1.47
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(1S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155840034) is N-[[(1S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC[C@@H]3[C@@H](CO[C@@H]3CNS(C)(=O)=O)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(1S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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 CEMCPHBKXQXJRO-JUDVJHIWSA-N. The full InChI is InChI=1S/C14H23N3O3S2.C2HF3O2/c1-10-16-12(9-21-10)7-17-4-3-13-11(6-17)8-20-14(13)5-15-22(2,18)19;3-2(4,5)1(6)7/h9,11,13-15H,3-8H2,1-2H3;(H,6,7)/t11-,13-,14-;/m1./s1.
What are the key properties of N-[[(1S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-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 459.51 g/mol, XLogP of 1.47, 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-[(2-methyl-1,3-thiazol-4-yl)methyl]-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 155840034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).