5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide

C18H20N4O4S — CID 38543293

IUPAC5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCc2cccnc2N2CCOCC2)c1
InChIInChI=1S/C18H20N4O4S/c1-27-14-4-5-16(22(24)25)15(11-14)18(23)20-12-13-3-2-6-19-17(13)21-7-9-26-10-8-21/h2-6,11H,7-10,12H2,1H3,(H,20,23)
InChIKeyXRFMTUFTVFOVRS-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.48
Rot. Bonds6

About 5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide

5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide (PubChem CID 38543293) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide
PubChem CID38543293
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCc2cccnc2N2CCOCC2)c1
InChIInChI=1S/C18H20N4O4S/c1-27-14-4-5-16(22(24)25)15(11-14)18(23)20-12-13-3-2-6-19-17(13)21-7-9-26-10-8-21/h2-6,11H,7-10,12H2,1H3,(H,20,23)
InChIKeyXRFMTUFTVFOVRS-UHFFFAOYSA-N
XLogP2.48
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.48
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-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 32604919
1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea
CID 47226420
N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55595272
N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 51306207
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
4-amino-5-chloro-2-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]benzamide
CID 119847226
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052978
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 55847174
1-benzyl-5-ethyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
CID 78872062
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111299306
N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 38542414

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide (CID 38543293) is 5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NCc2cccnc2N2CCOCC2)c1.
What is the InChIKey of 5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide?
The InChIKey is XRFMTUFTVFOVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-27-14-4-5-16(22(24)25)15(11-14)18(23)20-12-13-3-2-6-19-17(13)21-7-9-26-10-8-21/h2-6,11H,7-10,12H2,1H3,(H,20,23).
What are the key properties of 5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide?
5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide has a molecular weight of 388.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 38543293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).