(3aS,4S,7aS)-N-cyclopentyl-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)

C21H27F6N3O6S — CID 127023597

IUPAC(3aS,4S,7aS)-N-cyclopentyl-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)
SMILESO=C(NC1CCCC1)[C@@H]1CN(Cc2nccs2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.2C2HF3O2/c21-17(19-12-3-1-2-4-12)14-9-20(11-16-18-6-8-23-16)10-15-13(14)5-7-22-15;2*3-2(4,5)1(6)7/h6,8,12-15H,1-5,7,9-11H2,(H,19,21);2*(H,6,7)/t13-,14+,15+;;/m0../s1
InChIKeyATPXLDXRZGWJGB-ZFSDTUNKSA-N
MW563.52 g/mol
LogP3.31
Rot. Bonds4

About (3aS,4S,7aS)-N-cyclopentyl-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,4S,7aS)-N-cyclopentyl-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 127023597) has the molecular formula C21H27F6N3O6S and a molecular weight of 563.52 g/mol. Its IUPAC name is (3aS,4S,7aS)-N-cyclopentyl-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,4S,7aS)-N-cyclopentyl-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 CID127023597
Molecular FormulaC21H27F6N3O6S
Molecular Weight563.52 g/mol
Exact Mass563.15
IUPAC Name(3aS,4S,7aS)-N-cyclopentyl-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)
SMILESO=C(NC1CCCC1)[C@@H]1CN(Cc2nccs2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.2C2HF3O2/c21-17(19-12-3-1-2-4-12)14-9-20(11-16-18-6-8-23-16)10-15-13(14)5-7-22-15;2*3-2(4,5)1(6)7/h6,8,12-15H,1-5,7,9-11H2,(H,19,21);2*(H,6,7)/t13-,14+,15+;;/m0../s1
InChIKeyATPXLDXRZGWJGB-ZFSDTUNKSA-N
XLogP3.31
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.52
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aS,4S,7aS)-N-cyclopentyl-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,4S,7aS)-N-cyclopentyl-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,4S,7aS)-N-cyclopentyl-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 127023597) is (3aS,4S,7aS)-N-cyclopentyl-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,4S,7aS)-N-cyclopentyl-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,4S,7aS)-N-cyclopentyl-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 O=C(NC1CCCC1)[C@@H]1CN(Cc2nccs2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4S,7aS)-N-cyclopentyl-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 ATPXLDXRZGWJGB-ZFSDTUNKSA-N. The full InChI is InChI=1S/C17H25N3O2S.2C2HF3O2/c21-17(19-12-3-1-2-4-12)14-9-20(11-16-18-6-8-23-16)10-15-13(14)5-7-22-15;2*3-2(4,5)1(6)7/h6,8,12-15H,1-5,7,9-11H2,(H,19,21);2*(H,6,7)/t13-,14+,15+;;/m0../s1.
What are the key properties of (3aS,4S,7aS)-N-cyclopentyl-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,4S,7aS)-N-cyclopentyl-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 563.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-N-cyclopentyl-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 127023597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).