(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide

C23H24N4O3S2 — CID 41252887

IUPAC(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H24N4O3S2/c1-16(22(28)27(2)19-13-14-32(29,30)15-19)31-23-24-20(17-9-5-3-6-10-17)21(25-26-23)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3/t16-,19-/m1/s1
InChIKeyQDLAHAZDZAYDLM-VQIMIIECSA-N
MW468.60 g/mol
LogP3.33
Rot. Bonds6

About (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide (PubChem CID 41252887) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide
PubChem CID41252887
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H24N4O3S2/c1-16(22(28)27(2)19-13-14-32(29,30)15-19)31-23-24-20(17-9-5-3-6-10-17)21(25-26-23)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3/t16-,19-/m1/s1
InChIKeyQDLAHAZDZAYDLM-VQIMIIECSA-N
XLogP3.33
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 41252869
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 46625995
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640
(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 40966413
(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 40967795
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46620309
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17491401
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25482733
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
(2R)-2-[1-(3-chlorophenyl)-5-phenylimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25406685
(2R)-2-[1-(2,3-dimethylphenyl)-5-phenylimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 27980538
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 24530271

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide?
The IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide (CID 41252887) is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide.
What is the SMILES notation for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide?
The canonical SMILES for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide is C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide?
The InChIKey is QDLAHAZDZAYDLM-VQIMIIECSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-16(22(28)27(2)19-13-14-32(29,30)15-19)31-23-24-20(17-9-5-3-6-10-17)21(25-26-23)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide?
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide has a molecular weight of 468.60 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 41252887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).