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

C22H28N4O4S — CID 56517207

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCc2ccccc2N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O4S/c1-24-9-11-25(12-10-24)19-6-4-3-5-18(19)14-23-22(27)16-31-15-17-7-8-21(30-2)20(13-17)26(28)29/h3-8,13H,9-12,14-16H2,1-2H3,(H,23,27)
InChIKeyYIXGKDPVCYOWKQ-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.90
Rot. Bonds9

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

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (PubChem CID 56517207) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
PubChem CID56517207
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCc2ccccc2N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O4S/c1-24-9-11-25(12-10-24)19-6-4-3-5-18(19)14-23-22(27)16-31-15-17-7-8-21(30-2)20(13-17)26(28)29/h3-8,13H,9-12,14-16H2,1-2H3,(H,23,27)
InChIKeyYIXGKDPVCYOWKQ-UHFFFAOYSA-N
XLogP2.90
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
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

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56580103
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 55608594
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 55992238
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
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55712050
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
CID 119460070
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 55606251
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 99970925
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55606419
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 120888823

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (CID 56517207) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is COc1ccc(CSCC(=O)NCc2ccccc2N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The InChIKey is YIXGKDPVCYOWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-24-9-11-25(12-10-24)19-6-4-3-5-18(19)14-23-22(27)16-31-15-17-7-8-21(30-2)20(13-17)26(28)29/h3-8,13H,9-12,14-16H2,1-2H3,(H,23,27).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 56517207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).