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

C17H24F3N3O5S — CID 155853325

IUPAC(3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@H]2CN(C(=O)N(C)C)[C@@H]3CCCO[C@H]23)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-10-16-11(9-22-10)8-21-13-7-18(15(19)17(2)3)12-5-4-6-20-14(12)13;3-2(4,5)1(6)7/h9,12-14H,4-8H2,1-3H3;(H,6,7)/t12-,13+,14+;/m1./s1
InChIKeyQSCKFJPDBGTPHV-UDYGKFQRSA-N
MW439.46 g/mol
LogP2.51
Rot. Bonds3

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

(3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155853325) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is (3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155853325
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Name(3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@H]2CN(C(=O)N(C)C)[C@@H]3CCCO[C@H]23)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-10-16-11(9-22-10)8-21-13-7-18(15(19)17(2)3)12-5-4-6-20-14(12)13;3-2(4,5)1(6)7/h9,12-14H,4-8H2,1-3H3;(H,6,7)/t12-,13+,14+;/m1./s1
InChIKeyQSCKFJPDBGTPHV-UDYGKFQRSA-N
XLogP2.51
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155853325) is (3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CO[C@H]2CN(C(=O)N(C)C)[C@@H]3CCCO[C@H]23)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QSCKFJPDBGTPHV-UDYGKFQRSA-N. The full InChI is InChI=1S/C15H23N3O3S.C2HF3O2/c1-10-16-11(9-22-10)8-21-13-7-18(15(19)17(2)3)12-5-4-6-20-14(12)13;3-2(4,5)1(6)7/h9,12-14H,4-8H2,1-3H3;(H,6,7)/t12-,13+,14+;/m1./s1.
What are the key properties of (3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
(3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 439.46 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).