2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide

C21H21N7O4S — CID 2982947

IUPAC2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N7O4S/c29-18(22-16-7-4-8-17(13-16)28(30)31)14-33-21-25-19(23-15-5-2-1-3-6-15)24-20(26-21)27-9-11-32-12-10-27/h1-8,13H,9-12,14H2,(H,22,29)(H,23,24,25,26)
InChIKeyZEGPSZVPPTXHND-UHFFFAOYSA-N
MW467.51 g/mol
LogP3.09
Rot. Bonds8

About 2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide

2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 2982947) has the molecular formula C21H21N7O4S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID2982947
Molecular FormulaC21H21N7O4S
Molecular Weight467.51 g/mol
Exact Mass467.14
IUPAC Name2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N7O4S/c29-18(22-16-7-4-8-17(13-16)28(30)31)14-33-21-25-19(23-15-5-2-1-3-6-15)24-20(26-21)27-9-11-32-12-10-27/h1-8,13H,9-12,14H2,(H,22,29)(H,23,24,25,26)
InChIKeyZEGPSZVPPTXHND-UHFFFAOYSA-N
XLogP3.09
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (CID 2982947) is 2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide is O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is ZEGPSZVPPTXHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O4S/c29-18(22-16-7-4-8-17(13-16)28(30)31)14-33-21-25-19(23-15-5-2-1-3-6-15)24-20(26-21)27-9-11-32-12-10-27/h1-8,13H,9-12,14H2,(H,22,29)(H,23,24,25,26).
What are the key properties of 2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 467.51 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 2982947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).