(3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C15H20F3N3O4S — CID 155845813

IUPAC(3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-14-13(17)11-3-2-9-10(18-11)4-6-16(9)8-12-15-5-7-19-12;3-2(4,5)1(6)7/h5,7,9-11H,2-4,6,8H2,1H3,(H,14,17);(H,6,7)/t9-,10-,11+;/m1./s1
InChIKeyPVLLWCZENUZJTE-NQHCQCOHSA-N
MW395.40 g/mol
LogP1.64
Rot. Bonds3

About (3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155845813) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155845813
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name(3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-14-13(17)11-3-2-9-10(18-11)4-6-16(9)8-12-15-5-7-19-12;3-2(4,5)1(6)7/h5,7,9-11H,2-4,6,8H2,1H3,(H,14,17);(H,6,7)/t9-,10-,11+;/m1./s1
InChIKeyPVLLWCZENUZJTE-NQHCQCOHSA-N
XLogP1.64
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380164
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 97380196
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 97380208
(3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461413
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021741
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022760
(2R,3aS,7aS)-N-methyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022977
(3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127023654
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023655
(3S,3aS,7aR)-3-methoxy-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155824003
N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155828139
(3aR,6S,7aR)-N-cyclopropyl-4-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155829508

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155845813) is (3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PVLLWCZENUZJTE-NQHCQCOHSA-N. The full InChI is InChI=1S/C13H19N3O2S.C2HF3O2/c1-14-13(17)11-3-2-9-10(18-11)4-6-16(9)8-12-15-5-7-19-12;3-2(4,5)1(6)7/h5,7,9-11H,2-4,6,8H2,1H3,(H,14,17);(H,6,7)/t9-,10-,11+;/m1./s1.
What are the key properties of (3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 395.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).