3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile

C14H16N4O2S — CID 80610430

IUPAC3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile
SMILESCCCNc1nnc(COc2ccc(C#N)cc2OC)s1
InChIInChI=1S/C14H16N4O2S/c1-3-6-16-14-18-17-13(21-14)9-20-11-5-4-10(8-15)7-12(11)19-2/h4-5,7H,3,6,9H2,1-2H3,(H,16,18)
InChIKeyAKOMVPIEYQOLNH-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.82
Rot. Bonds7

About 3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile

3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile (PubChem CID 80610430) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile
PubChem CID80610430
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile
SMILESCCCNc1nnc(COc2ccc(C#N)cc2OC)s1
InChIInChI=1S/C14H16N4O2S/c1-3-6-16-14-18-17-13(21-14)9-20-11-5-4-10(8-15)7-12(11)19-2/h4-5,7H,3,6,9H2,1-2H3,(H,16,18)
InChIKeyAKOMVPIEYQOLNH-UHFFFAOYSA-N
XLogP2.82
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614131
5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607851
3-methoxy-4-(thiophen-3-ylmethoxy)benzonitrile
CID 43646133
5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607857
N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 80613826
5-[(2,3-difluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614729
3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80866910
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[[5-(ethylamino)pyrazin-2-yl]methoxy]-3-methoxybenzonitrile
CID 103058089
4-[[4-(ethylamino)-2-pyridinyl]methoxy]-3-methoxybenzonitrile
CID 79244990
N-propyl-5-(quinolin-5-yloxymethyl)-1,3,4-thiadiazol-2-amine
CID 103045654
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile (CID 80610430) is 3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile is CCCNc1nnc(COc2ccc(C#N)cc2OC)s1.
What is the InChIKey of 3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile?
The InChIKey is AKOMVPIEYQOLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-3-6-16-14-18-17-13(21-14)9-20-11-5-4-10(8-15)7-12(11)19-2/h4-5,7H,3,6,9H2,1-2H3,(H,16,18).
What are the key properties of 3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile?
3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile has a molecular weight of 304.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 80610430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).