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

C17H22N6O2S — CID 2946449

IUPAC2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide
SMILESCC(=O)C(Sc1nc(N(C)C)nc(N(C)C)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H22N6O2S/c1-11(24)13(14(25)18-12-9-7-6-8-10-12)26-17-20-15(22(2)3)19-16(21-17)23(4)5/h6-10,13H,1-5H3,(H,18,25)
InChIKeyNAUWWZPQVAVOBW-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.69
Rot. Bonds7

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

2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide (PubChem CID 2946449) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide
PubChem CID2946449
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide
SMILESCC(=O)C(Sc1nc(N(C)C)nc(N(C)C)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H22N6O2S/c1-11(24)13(14(25)18-12-9-7-6-8-10-12)26-17-20-15(22(2)3)19-16(21-17)23(4)5/h6-10,13H,1-5H3,(H,18,25)
InChIKeyNAUWWZPQVAVOBW-UHFFFAOYSA-N
XLogP1.69
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.69
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-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
The IUPAC name of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide (CID 2946449) is 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide.
What is the SMILES notation for 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
The canonical SMILES for 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide is CC(=O)C(Sc1nc(N(C)C)nc(N(C)C)n1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
The InChIKey is NAUWWZPQVAVOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-11(24)13(14(25)18-12-9-7-6-8-10-12)26-17-20-15(22(2)3)19-16(21-17)23(4)5/h6-10,13H,1-5H3,(H,18,25).
What are the key properties of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide has a molecular weight of 374.47 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 2946449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).