4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide

C17H25NO3S — CID 133268059

IUPAC4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide
SMILESCCCCSCc1cc(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)oc1C
InChIInChI=1S/C17H25NO3S/c1-3-4-7-22-10-12-8-16(21-11(12)2)17(19)18-14-9-15-13(14)5-6-20-15/h8,13-15H,3-7,9-10H2,1-2H3,(H,18,19)/t13-,14+,15+/m0/s1
InChIKeySWOMBHOCNJRVAJ-RRFJBIMHSA-N
MW323.46 g/mol
LogP3.53
Rot. Bonds7

About 4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide

4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide (PubChem CID 133268059) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide.

Molecular Properties

Compound Name4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide
PubChem CID133268059
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide
SMILESCCCCSCc1cc(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)oc1C
InChIInChI=1S/C17H25NO3S/c1-3-4-7-22-10-12-8-16(21-11(12)2)17(19)18-14-9-15-13(14)5-6-20-15/h8,13-15H,3-7,9-10H2,1-2H3,(H,18,19)/t13-,14+,15+/m0/s1
InChIKeySWOMBHOCNJRVAJ-RRFJBIMHSA-N
XLogP3.53
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide?
The IUPAC name of 4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide (CID 133268059) is 4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide.
What is the SMILES notation for 4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide?
The canonical SMILES for 4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide is CCCCSCc1cc(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)oc1C.
What is the InChIKey of 4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide?
The InChIKey is SWOMBHOCNJRVAJ-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-3-4-7-22-10-12-8-16(21-11(12)2)17(19)18-14-9-15-13(14)5-6-20-15/h8,13-15H,3-7,9-10H2,1-2H3,(H,18,19)/t13-,14+,15+/m0/s1.
What are the key properties of 4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide?
4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide has a molecular weight of 323.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide is sourced from PubChem (CID 133268059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).