(3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C19H25F6N3O6S — CID 155824636

IUPAC(3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)NC(=O)[C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.2C2HF3O2/c1-10(2)17-15(19)12-7-18(9-14-16-4-6-21-14)8-13-11(12)3-5-20-13;2*3-2(4,5)1(6)7/h4,6,10-13H,3,5,7-9H2,1-2H3,(H,17,19);2*(H,6,7)/t11-,12-,13+;;/m0../s1
InChIKeyVIAPCGPLJJFEAW-SIPKHNMSSA-N
MW537.48 g/mol
LogP2.77
Rot. Bonds4

About (3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824636) has the molecular formula C19H25F6N3O6S and a molecular weight of 537.48 g/mol. Its IUPAC name is (3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824636
Molecular FormulaC19H25F6N3O6S
Molecular Weight537.48 g/mol
Exact Mass537.14
IUPAC Name(3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)NC(=O)[C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.2C2HF3O2/c1-10(2)17-15(19)12-7-18(9-14-16-4-6-21-14)8-13-11(12)3-5-20-13;2*3-2(4,5)1(6)7/h4,6,10-13H,3,5,7-9H2,1-2H3,(H,17,19);2*(H,6,7)/t11-,12-,13+;;/m0../s1
InChIKeyVIAPCGPLJJFEAW-SIPKHNMSSA-N
XLogP2.77
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.48
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155824636) is (3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)NC(=O)[C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VIAPCGPLJJFEAW-SIPKHNMSSA-N. The full InChI is InChI=1S/C15H23N3O2S.2C2HF3O2/c1-10(2)17-15(19)12-7-18(9-14-16-4-6-21-14)8-13-11(12)3-5-20-13;2*3-2(4,5)1(6)7/h4,6,10-13H,3,5,7-9H2,1-2H3,(H,17,19);2*(H,6,7)/t11-,12-,13+;;/m0../s1.
What are the key properties of (3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 537.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-N-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).