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

C15H22F3N3O5S2 — CID 155852759

IUPACN-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S2.C2HF3O2/c1-21(17,18)15-6-12-11-7-16(4-2-10(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+;/m0./s1
InChIKeyNFUDEVSIVYGUFJ-AHBISNNASA-N
MW445.49 g/mol
LogP1.16
Rot. Bonds5

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

N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155852759) has the molecular formula C15H22F3N3O5S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155852759
Molecular FormulaC15H22F3N3O5S2
Molecular Weight445.49 g/mol
Exact Mass445.10
IUPAC NameN-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S2.C2HF3O2/c1-21(17,18)15-6-12-11-7-16(4-2-10(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+;/m0./s1
InChIKeyNFUDEVSIVYGUFJ-AHBISNNASA-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-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155852759) is N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is NFUDEVSIVYGUFJ-AHBISNNASA-N. The full InChI is InChI=1S/C13H21N3O3S2.C2HF3O2/c1-21(17,18)15-6-12-11-7-16(4-2-10(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+;/m0./s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-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-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).