2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide

C16H23N3O4S — CID 119460070

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
SMILESCOc1ccc(CSCC(=O)NCC2CCCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4S/c1-23-15-5-4-12(7-14(15)19(21)22)10-24-11-16(20)18-9-13-3-2-6-17-8-13/h4-5,7,13,17H,2-3,6,8-11H2,1H3,(H,18,20)
InChIKeyVFGWVBVXQAWWPN-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.95
Rot. Bonds8

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide (PubChem CID 119460070) 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-(piperidin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
PubChem CID119460070
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
SMILESCOc1ccc(CSCC(=O)NCC2CCCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4S/c1-23-15-5-4-12(7-14(15)19(21)22)10-24-11-16(20)18-9-13-3-2-6-17-8-13/h4-5,7,13,17H,2-3,6,8-11H2,1H3,(H,18,20)
InChIKeyVFGWVBVXQAWWPN-UHFFFAOYSA-N
XLogP1.95
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.95
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

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide
CID 120577158
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 120888823
2-[(4-chlorophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119462416
2-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464316
3-(3,4-dimethoxyphenyl)-N-(piperidin-3-ylmethyl)propanamide
CID 119464205
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119455346
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119394987
N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 119589146
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide (CID 119460070) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide is COc1ccc(CSCC(=O)NCC2CCCNC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide?
The InChIKey is VFGWVBVXQAWWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-23-15-5-4-12(7-14(15)19(21)22)10-24-11-16(20)18-9-13-3-2-6-17-8-13/h4-5,7,13,17H,2-3,6,8-11H2,1H3,(H,18,20).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide has a molecular weight of 353.44 g/mol, XLogP of 1.95, 8 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-(piperidin-3-ylmethyl)acetamide is sourced from PubChem (CID 119460070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).