N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C15H22F3N3O5S2 — CID 155824980

IUPACN-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@@H]1CN(Cc2nccs2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S2.C2HF3O2/c1-21(17,18)15-11-8-16(9-12-14-4-6-20-12)7-10-3-2-5-19-13(10)11;3-2(4,5)1(6)7/h4,6,10-11,13,15H,2-3,5,7-9H2,1H3;(H,6,7)/t10-,11+,13-;/m0./s1
InChIKeyUNEKFCXFFUJTNF-LWEGJDAASA-N
MW445.49 g/mol
LogP1.30
Rot. Bonds4

About N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155824980) has the molecular formula C15H22F3N3O5S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155824980
Molecular FormulaC15H22F3N3O5S2
Molecular Weight445.49 g/mol
Exact Mass445.10
IUPAC NameN-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@@H]1CN(Cc2nccs2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S2.C2HF3O2/c1-21(17,18)15-11-8-16(9-12-14-4-6-20-12)7-10-3-2-5-19-13(10)11;3-2(4,5)1(6)7/h4,6,10-11,13,15H,2-3,5,7-9H2,1H3;(H,6,7)/t10-,11+,13-;/m0./s1
InChIKeyUNEKFCXFFUJTNF-LWEGJDAASA-N
XLogP1.30
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155824980) is N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N[C@@H]1CN(Cc2nccs2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is UNEKFCXFFUJTNF-LWEGJDAASA-N. The full InChI is InChI=1S/C13H21N3O3S2.C2HF3O2/c1-21(17,18)15-11-8-16(9-12-14-4-6-20-12)7-10-3-2-5-19-13(10)11;3-2(4,5)1(6)7/h4,6,10-11,13,15H,2-3,5,7-9H2,1H3;(H,6,7)/t10-,11+,13-;/m0./s1.
What are the key properties of N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 445.49 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).