2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide

C22H27N3O4S2 — CID 5208356

IUPAC2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C22H27N3O4S2/c1-16-6-7-17(2)20(14-16)29-15-21(26)24-22(30)23-18-8-10-19(11-9-18)31(27,28)25-12-4-3-5-13-25/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,23,24,26,30)
InChIKeyCCPXSKHXSWZJLT-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.37
Rot. Bonds6

About 2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide

2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide (PubChem CID 5208356) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
PubChem CID5208356
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C22H27N3O4S2/c1-16-6-7-17(2)20(14-16)29-15-21(26)24-22(30)23-18-8-10-19(11-9-18)31(27,28)25-12-4-3-5-13-25/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,23,24,26,30)
InChIKeyCCPXSKHXSWZJLT-UHFFFAOYSA-N
XLogP3.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634964
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4635150
2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 3316791
2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 1015248
2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 5208543
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393487
2-(2,5-dimethylphenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 916660
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5207866
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide
CID 54783987
2-(3-methoxy-4-methylphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 41484524
2-(2,4-dimethylphenoxy)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 16546036

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide (CID 5208356) is 2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide is Cc1ccc(C)c(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
The InChIKey is CCPXSKHXSWZJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-16-6-7-17(2)20(14-16)29-15-21(26)24-22(30)23-18-8-10-19(11-9-18)31(27,28)25-12-4-3-5-13-25/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,23,24,26,30).
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide has a molecular weight of 461.61 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 5208356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).