N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

C18H27N3O5S — CID 120888823

IUPACN-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOCC1(CNC(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)CCNCC1
InChIInChI=1S/C18H27N3O5S/c1-25-13-18(5-7-19-8-6-18)12-20-17(22)11-27-10-14-3-4-16(26-2)15(9-14)21(23)24/h3-4,9,19H,5-8,10-13H2,1-2H3,(H,20,22)
InChIKeyLHQOQPBPQUIWIM-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.97
Rot. Bonds10

About N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 120888823) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
PubChem CID120888823
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC NameN-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOCC1(CNC(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)CCNCC1
InChIInChI=1S/C18H27N3O5S/c1-25-13-18(5-7-19-8-6-18)12-20-17(22)11-27-10-14-3-4-16(26-2)15(9-14)21(23)24/h3-4,9,19H,5-8,10-13H2,1-2H3,(H,20,22)
InChIKeyLHQOQPBPQUIWIM-UHFFFAOYSA-N
XLogP1.97
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(piperidin-3-ylmethyl)acetamide
CID 119460070
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide
CID 120887254
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 120888033
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668499
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120896890
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(4-nitrophenyl)acetamide;hydrochloride
CID 120888032
4-ethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzamide
CID 120887298
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide
CID 120577158
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119455346

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (CID 120888823) is N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is COCC1(CNC(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)CCNCC1.
What is the InChIKey of N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is LHQOQPBPQUIWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-25-13-18(5-7-19-8-6-18)12-20-17(22)11-27-10-14-3-4-16(26-2)15(9-14)21(23)24/h3-4,9,19H,5-8,10-13H2,1-2H3,(H,20,22).
What are the key properties of N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 120888823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).