2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide

C17H21N5O3S — CID 658396

IUPAC2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide
SMILESCCOc1nc(SC(C(C)=O)C(=O)Nc2ccccc2)nc(N(C)C)n1
InChIInChI=1S/C17H21N5O3S/c1-5-25-16-19-15(22(3)4)20-17(21-16)26-13(11(2)23)14(24)18-12-9-7-6-8-10-12/h6-10,13H,5H2,1-4H3,(H,18,24)
InChIKeyAXPZNPSZLZQBBR-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.02
Rot. Bonds8

About 2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide

2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide (PubChem CID 658396) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide
PubChem CID658396
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide
SMILESCCOc1nc(SC(C(C)=O)C(=O)Nc2ccccc2)nc(N(C)C)n1
InChIInChI=1S/C17H21N5O3S/c1-5-25-16-19-15(22(3)4)20-17(21-16)26-13(11(2)23)14(24)18-12-9-7-6-8-10-12/h6-10,13H,5H2,1-4H3,(H,18,24)
InChIKeyAXPZNPSZLZQBBR-UHFFFAOYSA-N
XLogP2.02
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
The IUPAC name of 2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide (CID 658396) is 2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide.
What is the SMILES notation for 2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
The canonical SMILES for 2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide is CCOc1nc(SC(C(C)=O)C(=O)Nc2ccccc2)nc(N(C)C)n1.
What is the InChIKey of 2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
The InChIKey is AXPZNPSZLZQBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-5-25-16-19-15(22(3)4)20-17(21-16)26-13(11(2)23)14(24)18-12-9-7-6-8-10-12/h6-10,13H,5H2,1-4H3,(H,18,24).
What are the key properties of 2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide has a molecular weight of 375.45 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 658396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).