2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C28H28N4O2S — CID 33216942

IUPAC2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1
InChIInChI=1S/C28H28N4O2S/c1-20-8-7-9-21(2)27(20)30-26(33)19-31-14-16-32(17-15-31)28(34)23-11-4-6-13-25(23)35-24-12-5-3-10-22(24)18-29/h3-13H,14-17,19H2,1-2H3,(H,30,33)
InChIKeyGVLLMOMSYLHOPS-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.72
Rot. Bonds6

About 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 33216942) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID33216942
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Name2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1
InChIInChI=1S/C28H28N4O2S/c1-20-8-7-9-21(2)27(20)30-26(33)19-31-14-16-32(17-15-31)28(34)23-11-4-6-13-25(23)35-24-12-5-3-10-22(24)18-29/h3-13H,14-17,19H2,1-2H3,(H,30,33)
InChIKeyGVLLMOMSYLHOPS-UHFFFAOYSA-N
XLogP4.72
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
CID 78774161
N-(2,6-dimethylphenyl)-2-[4-[2-(2-phenylethyl)benzoyl]piperazin-1-yl]acetamide
CID 37213698
2-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850854
4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]benzamide
CID 27850994
2-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021429
ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
CID 78780461
3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]benzamide
CID 46569274
N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]benzamide
CID 134006916
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 9435748
N-(2,6-dimethylphenyl)-2-[4-(3-ethoxynaphthalene-2-carbonyl)piperazin-1-yl]acetamide
CID 17499597
N-(2,6-dimethylphenyl)-2-[4-[2-methyl-3-(methylamino)propanoyl]piperazin-1-yl]acetamide
CID 119833398
N-(2,6-dimethylphenyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22107886

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 33216942) is 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is GVLLMOMSYLHOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-20-8-7-9-21(2)27(20)30-26(33)19-31-14-16-32(17-15-31)28(34)23-11-4-6-13-25(23)35-24-12-5-3-10-22(24)18-29/h3-13H,14-17,19H2,1-2H3,(H,30,33).
What are the key properties of 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 484.63 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 33216942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).