4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide

C19H21N3O3S — CID 55854679

IUPAC4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2ccc(N3CCSCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3S/c1-14-2-5-16(12-18(14)22(24)25)19(23)20-13-15-3-6-17(7-4-15)21-8-10-26-11-9-21/h2-7,12H,8-11,13H2,1H3,(H,20,23)
InChIKeyLOQOJCIFDYBUFW-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.39
Rot. Bonds5

About 4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide

4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide (PubChem CID 55854679) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
PubChem CID55854679
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2ccc(N3CCSCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3S/c1-14-2-5-16(12-18(14)22(24)25)19(23)20-13-15-3-6-17(7-4-15)21-8-10-26-11-9-21/h2-7,12H,8-11,13H2,1H3,(H,20,23)
InChIKeyLOQOJCIFDYBUFW-UHFFFAOYSA-N
XLogP3.39
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 99970857
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 46476101
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671
4-ethoxy-3-nitro-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35614054
4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37482686
4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
CID 42394048
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
CID 100583736
3-methyl-4-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588443
2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55855594
(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide (CID 55854679) is 4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide is Cc1ccc(C(=O)NCc2ccc(N3CCSCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide?
The InChIKey is LOQOJCIFDYBUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-14-2-5-16(12-18(14)22(24)25)19(23)20-13-15-3-6-17(7-4-15)21-8-10-26-11-9-21/h2-7,12H,8-11,13H2,1H3,(H,20,23).
What are the key properties of 4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide?
4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide has a molecular weight of 371.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide is sourced from PubChem (CID 55854679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).