N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline

C16H16N2O2S — CID 60943071

IUPACN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline
SMILESCSCc1ccc(CNc2ccc(-c3cnco3)cc2)o1
InChIInChI=1S/C16H16N2O2S/c1-21-10-15-7-6-14(20-15)8-18-13-4-2-12(3-5-13)16-9-17-11-19-16/h2-7,9,11,18H,8,10H2,1H3
InChIKeyOVZKFHCAKQXPDZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.41
Rot. Bonds6

About N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline

N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline (PubChem CID 60943071) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline.

Molecular Properties

Compound NameN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline
PubChem CID60943071
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline
SMILESCSCc1ccc(CNc2ccc(-c3cnco3)cc2)o1
InChIInChI=1S/C16H16N2O2S/c1-21-10-15-7-6-14(20-15)8-18-13-4-2-12(3-5-13)16-9-17-11-19-16/h2-7,9,11,18H,8,10H2,1H3
InChIKeyOVZKFHCAKQXPDZ-UHFFFAOYSA-N
XLogP4.41
TPSA51.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline?
The IUPAC name of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline (CID 60943071) is N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline.
What is the SMILES notation for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline?
The canonical SMILES for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline is CSCc1ccc(CNc2ccc(-c3cnco3)cc2)o1.
What is the InChIKey of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline?
The InChIKey is OVZKFHCAKQXPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-21-10-15-7-6-14(20-15)8-18-13-4-2-12(3-5-13)16-9-17-11-19-16/h2-7,9,11,18H,8,10H2,1H3.
What are the key properties of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline?
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline has a molecular weight of 300.38 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline is sourced from PubChem (CID 60943071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).