N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide

C18H18N2O2S — CID 39859555

IUPACN-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)N(C)Cc2ccc(C#N)cc2)s1
InChIInChI=1S/C18H18N2O2S/c1-13-3-9-17(23-13)16(21)8-10-18(22)20(2)12-15-6-4-14(11-19)5-7-15/h3-7,9H,8,10,12H2,1-2H3
InChIKeyZALRENVMGVJXIZ-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.55
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide

N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 39859555) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
PubChem CID39859555
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)N(C)Cc2ccc(C#N)cc2)s1
InChIInChI=1S/C18H18N2O2S/c1-13-3-9-17(23-13)16(21)8-10-18(22)20(2)12-15-6-4-14(11-19)5-7-15/h3-7,9H,8,10,12H2,1-2H3
InChIKeyZALRENVMGVJXIZ-UHFFFAOYSA-N
XLogP3.55
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 55631751
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367887
3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 31947728
N-[(4-chlorophenyl)methyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31988955
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
CID 39859716
N-(4-cyanophenyl)-N,5-dimethylthiophene-2-carboxamide
CID 55141574
4-(5-chlorothiophen-2-yl)-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55347528
5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 39858601
N-[[4-(dimethylamino)phenyl]methyl]-N,5-dimethylthiophene-2-carboxamide
CID 78800736
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 39859555) is N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)N(C)Cc2ccc(C#N)cc2)s1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The InChIKey is ZALRENVMGVJXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13-3-9-17(23-13)16(21)8-10-18(22)20(2)12-15-6-4-14(11-19)5-7-15/h3-7,9H,8,10,12H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide has a molecular weight of 326.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 39859555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).