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

C15H15N3O2S — CID 90749914

IUPAC3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile
SMILESCOc1cc(C#N)ccc1CC(C(C)=O)c1nnc(C)s1
InChIInChI=1S/C15H15N3O2S/c1-9(19)13(15-18-17-10(2)21-15)7-12-5-4-11(8-16)6-14(12)20-3/h4-6,13H,7H2,1-3H3
InChIKeyJRTOAZGPFSMWCA-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.64
Rot. Bonds5

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

3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile (PubChem CID 90749914) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile
PubChem CID90749914
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile
SMILESCOc1cc(C#N)ccc1CC(C(C)=O)c1nnc(C)s1
InChIInChI=1S/C15H15N3O2S/c1-9(19)13(15-18-17-10(2)21-15)7-12-5-4-11(8-16)6-14(12)20-3/h4-6,13H,7H2,1-3H3
InChIKeyJRTOAZGPFSMWCA-UHFFFAOYSA-N
XLogP2.64
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-4-(3-oxobutyl)benzonitrile
CID 139369658
4-acetyl-3-methoxybenzonitrile
CID 70047109
4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
3-methoxy-4-(nitrosomethyl)benzonitrile
CID 91455462
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687
tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 129196909
4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride
CID 18424089
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
1-[3-methoxy-4-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethoxy]phenyl]ethanone
CID 124851733
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile?
The IUPAC name of 3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile (CID 90749914) is 3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile?
The canonical SMILES for 3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile is COc1cc(C#N)ccc1CC(C(C)=O)c1nnc(C)s1.
What is the InChIKey of 3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile?
The InChIKey is JRTOAZGPFSMWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-9(19)13(15-18-17-10(2)21-15)7-12-5-4-11(8-16)6-14(12)20-3/h4-6,13H,7H2,1-3H3.
What are the key properties of 3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile?
3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile has a molecular weight of 301.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobutyl]benzonitrile is sourced from PubChem (CID 90749914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).