(3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C17H24F3N3O4S — CID 155840402

IUPAC(3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC[C@H]3O[C@H](C(=O)N(C)C)CC[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-10-9-21-14(16-10)8-18-7-6-12-11(18)4-5-13(20-12)15(19)17(2)3;3-2(4,5)1(6)7/h9,11-13H,4-8H2,1-3H3;(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyFYMNRRBAAFJXDQ-GMSSCWEGSA-N
MW423.46 g/mol
LogP2.29
Rot. Bonds3

About (3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155840402) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is (3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-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,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155840402
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name(3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC[C@H]3O[C@H](C(=O)N(C)C)CC[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-10-9-21-14(16-10)8-18-7-6-12-11(18)4-5-13(20-12)15(19)17(2)3;3-2(4,5)1(6)7/h9,11-13H,4-8H2,1-3H3;(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyFYMNRRBAAFJXDQ-GMSSCWEGSA-N
XLogP2.29
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-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,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,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023673
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127024023
(3aS,7aS)-1-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825985
[(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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 155828067
(3aS,7aR)-4-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155829466
(3aR,7aR)-4-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155836352
(3aR,5R,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 155845773
(3aR,5R,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155847384
[8-[(4-Methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155854528
[(3aR,5S,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97387772
(3aR,5R,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461703

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-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,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155840402) is (3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-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,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-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,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1csc(CN2CC[C@H]3O[C@H](C(=O)N(C)C)CC[C@H]32)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FYMNRRBAAFJXDQ-GMSSCWEGSA-N. The full InChI is InChI=1S/C15H23N3O2S.C2HF3O2/c1-10-9-21-14(16-10)8-18-7-6-12-11(18)4-5-13(20-12)15(19)17(2)3;3-2(4,5)1(6)7/h9,11-13H,4-8H2,1-3H3;(H,6,7)/t11-,12-,13+;/m1./s1.
What are the key properties of (3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-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 423.46 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-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 155840402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).