N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide

C22H29N5O2 — CID 55409358

IUPACN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(Cc3cc(C)on3)CC2)c1
InChIInChI=1S/C22H29N5O2/c1-17-11-18(2)13-21(12-17)27(6-4-5-23)22(28)16-26-9-7-25(8-10-26)15-20-14-19(3)29-24-20/h11-14H,4,6-10,15-16H2,1-3H3
InChIKeyNMLSTGJGXGHXSF-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.66
Rot. Bonds7

About N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 55409358) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide
PubChem CID55409358
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(Cc3cc(C)on3)CC2)c1
InChIInChI=1S/C22H29N5O2/c1-17-11-18(2)13-21(12-17)27(6-4-5-23)22(28)16-26-9-7-25(8-10-26)15-20-14-19(3)29-24-20/h11-14H,4,6-10,15-16H2,1-3H3
InChIKeyNMLSTGJGXGHXSF-UHFFFAOYSA-N
XLogP2.66
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 55432605
1-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 24580172
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 55915777
2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 2393435
2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 78828219
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 71942307
1-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]ethanol
CID 111476430
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 24613826
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 38934639
N-(2-cyanoethyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 78789242
N-(2-cyanoethyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-phenylacetamide
CID 78792864
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide
CID 87038127

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide (CID 55409358) is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide is Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(Cc3cc(C)on3)CC2)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is NMLSTGJGXGHXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17-11-18(2)13-21(12-17)27(6-4-5-23)22(28)16-26-9-7-25(8-10-26)15-20-14-19(3)29-24-20/h11-14H,4,6-10,15-16H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide?
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 395.51 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55409358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).