N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide

C25H29N5O3 — CID 55779461

IUPACN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESCOc1ccc(-c2noc(CCCC(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C25H29N5O3/c1-29(2)15-16-30(18-20-9-7-19(17-26)8-10-20)24(31)6-4-5-23-27-25(28-33-23)21-11-13-22(32-3)14-12-21/h7-14H,4-6,15-16,18H2,1-3H3
InChIKeyINXFCARYKQJYKE-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.53
Rot. Bonds11

About N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide

N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide (PubChem CID 55779461) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
PubChem CID55779461
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESCOc1ccc(-c2noc(CCCC(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C25H29N5O3/c1-29(2)15-16-30(18-20-9-7-19(17-26)8-10-20)24(31)6-4-5-23-27-25(28-33-23)21-11-13-22(32-3)14-12-21/h7-14H,4-6,15-16,18H2,1-3H3
InChIKeyINXFCARYKQJYKE-UHFFFAOYSA-N
XLogP3.53
TPSA95.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
CID 55513095
N-(3-amino-2,2-dimethylpropyl)-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide;hydrochloride
CID 119653875
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)propanamide
CID 78835277
[4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55577146
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-4-yl-N-propylbutanamide
CID 119824065
N-[2-(diethylamino)-2-oxoethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 55518191
N-ethyl-2-(4-methoxyphenyl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8836273
N-[3-[(dimethylamino)methyl]phenyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 33129189
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18092733
N-(2-amino-2-oxoethyl)-N-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 71881004
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-phenoxybutanamide
CID 8875186
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 55919632

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide (CID 55779461) is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide is COc1ccc(-c2noc(CCCC(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The InChIKey is INXFCARYKQJYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-29(2)15-16-30(18-20-9-7-19(17-26)8-10-20)24(31)6-4-5-23-27-25(28-33-23)21-11-13-22(32-3)14-12-21/h7-14H,4-6,15-16,18H2,1-3H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide has a molecular weight of 447.54 g/mol, XLogP of 3.53, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide is sourced from PubChem (CID 55779461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).