2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

C20H23N3O3S — CID 100508821

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H23N3O3S/c24-20(15-27-14-16-4-8-19(9-5-16)23(25)26)21-17-6-10-18(11-7-17)22-12-2-1-3-13-22/h4-11H,1-3,12-15H2,(H,21,24)
InChIKeySKARYDGPJJZANU-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.46
Rot. Bonds7

About 2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 100508821) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID100508821
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H23N3O3S/c24-20(15-27-14-16-4-8-19(9-5-16)23(25)26)21-17-6-10-18(11-7-17)22-12-2-1-3-13-22/h4-11H,1-3,12-15H2,(H,21,24)
InChIKeySKARYDGPJJZANU-UHFFFAOYSA-N
XLogP4.46
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 18270309
2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922450
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 99970925
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100508961
2-[(4-methylphenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 7922333
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 30857592
2-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783
N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 51117901
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808920

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (CID 100508821) is 2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is SKARYDGPJJZANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-20(15-27-14-16-4-8-19(9-5-16)23(25)26)21-17-6-10-18(11-7-17)22-12-2-1-3-13-22/h4-11H,1-3,12-15H2,(H,21,24).
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 385.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 100508821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).