2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C24H31N3O2S — CID 51959190

IUPAC2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@@H](C)SCc2ccccc2)CC1
InChIInChI=1S/C24H31N3O2S/c1-18-8-7-9-19(2)23(18)25-22(28)16-26-12-14-27(15-13-26)24(29)20(3)30-17-21-10-5-4-6-11-21/h4-11,20H,12-17H2,1-3H3,(H,25,28)/t20-/m1/s1
InChIKeyCLZJJFKAXQTWHG-HXUWFJFHSA-N
MW425.60 g/mol
LogP3.71
Rot. Bonds7

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

2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 51959190) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID51959190
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@@H](C)SCc2ccccc2)CC1
InChIInChI=1S/C24H31N3O2S/c1-18-8-7-9-19(2)23(18)25-22(28)16-26-12-14-27(15-13-26)24(29)20(3)30-17-21-10-5-4-6-11-21/h4-11,20H,12-17H2,1-3H3,(H,25,28)/t20-/m1/s1
InChIKeyCLZJJFKAXQTWHG-HXUWFJFHSA-N
XLogP3.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide
CID 94789663
N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-methylbutanoyl]piperazin-1-yl]acetamide
CID 30289764
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436
N-(2,6-dimethylphenyl)-2-[4-(3-methyl-2-phenylpentanoyl)piperazin-1-yl]acetamide
CID 78798955
N-(2,6-dimethylphenyl)-2-[4-[2-methyl-3-(methylamino)propanoyl]piperazin-1-yl]acetamide
CID 119833398
N-(2,6-dimethylphenyl)-2-[4-[2-(4-phenylphenoxy)propanoyl]piperazin-1-yl]acetamide
CID 46407772
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 9435748
2-[4-[2-(diethylamino)-2-phenylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 56538556
2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
N-(2,6-dimethylphenyl)-2-[4-[2-(2-phenylethyl)benzoyl]piperazin-1-yl]acetamide
CID 37213698
2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 119952764
N-(2,6-dimethylphenyl)-2-[4-[2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]acetamide
CID 55987097

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 51959190) is 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@@H](C)SCc2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is CLZJJFKAXQTWHG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-18-8-7-9-19(2)23(18)25-22(28)16-26-12-14-27(15-13-26)24(29)20(3)30-17-21-10-5-4-6-11-21/h4-11,20H,12-17H2,1-3H3,(H,25,28)/t20-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 425.60 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 51959190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).