[(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C20H25F6N3O7S — CID 127021355

IUPAC[(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1C[C@H](C(=O)N2CCCO2)[C@@H]2CCO[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.2C2HF3O2/c1-11-15(23-10-17-11)9-18-7-13(12-3-6-21-14(12)8-18)16(20)19-4-2-5-22-19;2*3-2(4,5)1(6)7/h10,12-14H,2-9H2,1H3;2*(H,6,7)/t12-,13-,14+;;/m0../s1
InChIKeyMTHQDYVCNLOCGO-HTTVLNLHSA-N
MW565.49 g/mol
LogP2.72
Rot. Bonds3

About [(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021355) has the molecular formula C20H25F6N3O7S and a molecular weight of 565.49 g/mol. Its IUPAC name is [(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021355
Molecular FormulaC20H25F6N3O7S
Molecular Weight565.49 g/mol
Exact Mass565.13
IUPAC Name[(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1C[C@H](C(=O)N2CCCO2)[C@@H]2CCO[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.2C2HF3O2/c1-11-15(23-10-17-11)9-18-7-13(12-3-6-21-14(12)8-18)16(20)19-4-2-5-22-19;2*3-2(4,5)1(6)7/h10,12-14H,2-9H2,1H3;2*(H,6,7)/t12-,13-,14+;;/m0../s1
InChIKeyMTHQDYVCNLOCGO-HTTVLNLHSA-N
XLogP2.72
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 127021355) is [(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1C[C@H](C(=O)N2CCCO2)[C@@H]2CCO[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MTHQDYVCNLOCGO-HTTVLNLHSA-N. The full InChI is InChI=1S/C16H23N3O3S.2C2HF3O2/c1-11-15(23-10-17-11)9-18-7-13(12-3-6-21-14(12)8-18)16(20)19-4-2-5-22-19;2*3-2(4,5)1(6)7/h10,12-14H,2-9H2,1H3;2*(H,6,7)/t12-,13-,14+;;/m0../s1.
What are the key properties of [(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.49 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).