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

C16H23N3O4S — CID 120577158

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide
SMILESCOc1ccc(CSCC(=O)NC2CCCNC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4S/c1-11-13(4-3-7-17-11)18-16(20)10-24-9-12-5-6-15(23-2)14(8-12)19(21)22/h5-6,8,11,13,17H,3-4,7,9-10H2,1-2H3,(H,18,20)
InChIKeyUBWKYJYXLCEFNH-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.09
Rot. Bonds7

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

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide (PubChem CID 120577158) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide
PubChem CID120577158
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide
SMILESCOc1ccc(CSCC(=O)NC2CCCNC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4S/c1-11-13(4-3-7-17-11)18-16(20)10-24-9-12-5-6-15(23-2)14(8-12)19(21)22/h5-6,8,11,13,17H,3-4,7,9-10H2,1-2H3,(H,18,20)
InChIKeyUBWKYJYXLCEFNH-UHFFFAOYSA-N
XLogP2.09
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-(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
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
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 55812200
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 120888823
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
N-(2-methylpiperidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 114695003
2-(5-bromo-2-methoxyphenyl)-N-(2-methylpiperidin-3-yl)acetamide;hydrochloride
CID 120577760
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methylpiperidin-3-amine
CID 107260546

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide (CID 120577158) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide is COc1ccc(CSCC(=O)NC2CCCNC2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide?
The InChIKey is UBWKYJYXLCEFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-11-13(4-3-7-17-11)18-16(20)10-24-9-12-5-6-15(23-2)14(8-12)19(21)22/h5-6,8,11,13,17H,3-4,7,9-10H2,1-2H3,(H,18,20).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide has a molecular weight of 353.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide is sourced from PubChem (CID 120577158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).