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

C23H28N4O2S — CID 55915777

IUPACN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(C(=O)c3ccc(C)s3)CC2)c1
InChIInChI=1S/C23H28N4O2S/c1-17-13-18(2)15-20(14-17)27(8-4-7-24)22(28)16-25-9-11-26(12-10-25)23(29)21-6-5-19(3)30-21/h5-6,13-15H,4,8-12,16H2,1-3H3
InChIKeyKJAIFTZRPZOQCR-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.38
Rot. Bonds6

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

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide (PubChem CID 55915777) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
PubChem CID55915777
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(C(=O)c3ccc(C)s3)CC2)c1
InChIInChI=1S/C23H28N4O2S/c1-17-13-18(2)15-20(14-17)27(8-4-7-24)22(28)16-25-9-11-26(12-10-25)23(29)21-6-5-19(3)30-21/h5-6,13-15H,4,8-12,16H2,1-3H3
InChIKeyKJAIFTZRPZOQCR-UHFFFAOYSA-N
XLogP3.38
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 55409358
1-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 24580172
N-(2-cyanoethyl)-2-(2,6-dimethylmorpholin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 51173567
2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 2393435
2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 63679867
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide
CID 87038127
2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 78828219
N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 60538231
[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 111476671
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134017425
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 55975854

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide (CID 55915777) is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide is Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(C(=O)c3ccc(C)s3)CC2)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is KJAIFTZRPZOQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-17-13-18(2)15-20(14-17)27(8-4-7-24)22(28)16-25-9-11-26(12-10-25)23(29)21-6-5-19(3)30-21/h5-6,13-15H,4,8-12,16H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide?
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 424.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 55915777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).