5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide

C21H16N6O3S — CID 55871417

IUPAC5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)c2ccc(COc3ccccc3C#N)o2)c1
InChIInChI=1S/C21H16N6O3S/c1-31-21-24-25-26-27(21)16-7-4-6-15(11-16)23-20(28)19-10-9-17(30-19)13-29-18-8-3-2-5-14(18)12-22/h2-11H,13H2,1H3,(H,23,28)
InChIKeyVXGMXFOKXAGYQQ-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.68
Rot. Bonds7

About 5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide

5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide (PubChem CID 55871417) has the molecular formula C21H16N6O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is 5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide
PubChem CID55871417
Molecular FormulaC21H16N6O3S
Molecular Weight432.47 g/mol
Exact Mass432.10
IUPAC Name5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)c2ccc(COc3ccccc3C#N)o2)c1
InChIInChI=1S/C21H16N6O3S/c1-31-21-24-25-26-27(21)16-7-4-6-15(11-16)23-20(28)19-10-9-17(30-19)13-29-18-8-3-2-5-14(18)12-22/h2-11H,13H2,1H3,(H,23,28)
InChIKeyVXGMXFOKXAGYQQ-UHFFFAOYSA-N
XLogP3.68
TPSA118.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(2-methylphenoxy)methyl]-N-[3-(tetrazol-1-yl)phenyl]furan-2-carboxamide
CID 43845083
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
5-[(2-cyanophenoxy)methyl]-N-[3-(cyclopropylmethoxymethyl)phenyl]furan-2-carboxamide
CID 48585316
5-[(2-cyanophenoxy)methyl]-N-(6-methoxy-3-pyridinyl)furan-2-carboxamide
CID 47051131
5-[(2-cyanophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 47051140
N-(4-chloro-2-methylphenyl)-5-[(2-cyanophenoxy)methyl]furan-2-carboxamide
CID 55884416
N-[[3-(butanoylamino)phenyl]methyl]-5-[(2-cyanophenoxy)methyl]furan-2-carboxamide
CID 55843556
3-(dimethylamino)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679896
N-(3-cyanophenyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 9245570
4-[(1-methylimidazol-2-yl)methoxy]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 55870096
5-[(2-cyanophenoxy)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]furan-2-carboxamide
CID 55823378
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 38682339

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide (CID 55871417) is 5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide is CSc1nnnn1-c1cccc(NC(=O)c2ccc(COc3ccccc3C#N)o2)c1.
What is the InChIKey of 5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is VXGMXFOKXAGYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3S/c1-31-21-24-25-26-27(21)16-7-4-6-15(11-16)23-20(28)19-10-9-17(30-19)13-29-18-8-3-2-5-14(18)12-22/h2-11H,13H2,1H3,(H,23,28).
What are the key properties of 5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide?
5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyanophenoxy)methyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 55871417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).