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

C22H22N4O3S2 — CID 41252869

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N4O3S2/c1-15(21(27)23-18-12-13-31(28,29)14-18)30-22-24-19(16-8-4-2-5-9-16)20(25-26-22)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,27)/t15-,18-/m0/s1
InChIKeyWXLQZARHGPIERR-YJBOKZPZSA-N
MW454.58 g/mol
LogP2.99
Rot. Bonds6

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

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide (PubChem CID 41252869) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
PubChem CID41252869
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N4O3S2/c1-15(21(27)23-18-12-13-31(28,29)14-18)30-22-24-19(16-8-4-2-5-9-16)20(25-26-22)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,27)/t15-,18-/m0/s1
InChIKeyWXLQZARHGPIERR-YJBOKZPZSA-N
XLogP2.99
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 17485885
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738844
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide
CID 41252887
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735059
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735062
(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 41157226
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553826
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954000
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24579333
N-methyl-2-[(5-phenyl-6-thiophen-3-yl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 169103848
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 9373491
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 6412408

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide (CID 41252869) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide is C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The InChIKey is WXLQZARHGPIERR-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-15(21(27)23-18-12-13-31(28,29)14-18)30-22-24-19(16-8-4-2-5-9-16)20(25-26-22)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,27)/t15-,18-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide has a molecular weight of 454.58 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 41252869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).