2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide

C23H29N3O4S — CID 55812200

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
SMILESCOc1ccc(CSCC(=O)Nc2ccc(CN3CCCCC3C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4S/c1-17-5-3-4-12-25(17)14-18-6-9-20(10-7-18)24-23(27)16-31-15-19-8-11-22(30-2)21(13-19)26(28)29/h6-11,13,17H,3-5,12,14-16H2,1-2H3,(H,24,27)
InChIKeyFRLWLUSWIJPTEX-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.85
Rot. Bonds9

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide (PubChem CID 55812200) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
PubChem CID55812200
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
SMILESCOc1ccc(CSCC(=O)Nc2ccc(CN3CCCCC3C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4S/c1-17-5-3-4-12-25(17)14-18-6-9-20(10-7-18)24-23(27)16-31-15-19-8-11-22(30-2)21(13-19)26(28)29/h6-11,13,17H,3-5,12,14-16H2,1-2H3,(H,24,27)
InChIKeyFRLWLUSWIJPTEX-UHFFFAOYSA-N
XLogP4.85
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylsulfamoyl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 39091699
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668568
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide
CID 120577158
N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 119589146
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119455346
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
CID 119460070
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 46686654
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 55606251

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide (CID 55812200) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide is COc1ccc(CSCC(=O)Nc2ccc(CN3CCCCC3C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide?
The InChIKey is FRLWLUSWIJPTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-17-5-3-4-12-25(17)14-18-6-9-20(10-7-18)24-23(27)16-31-15-19-8-11-22(30-2)21(13-19)26(28)29/h6-11,13,17H,3-5,12,14-16H2,1-2H3,(H,24,27).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide has a molecular weight of 443.57 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 55812200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).