N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

C16H22N4O3S2 — CID 7558376

IUPACN-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESCC[C@H](C)N(C(=O)CSc1nnc2ccccn12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N4O3S2/c1-3-12(2)20(13-7-9-25(22,23)11-13)15(21)10-24-16-18-17-14-6-4-5-8-19(14)16/h4-6,8,12-13H,3,7,9-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyYSOOTPLWHJLUHK-QWHCGFSZSA-N
MW382.51 g/mol
LogP1.64
Rot. Bonds6

About N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (PubChem CID 7558376) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
PubChem CID7558376
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC NameN-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESCC[C@H](C)N(C(=O)CSc1nnc2ccccn12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N4O3S2/c1-3-12(2)20(13-7-9-25(22,23)11-13)15(21)10-24-16-18-17-14-6-4-5-8-19(14)16/h4-6,8,12-13H,3,7,9-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyYSOOTPLWHJLUHK-QWHCGFSZSA-N
XLogP1.64
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2452888
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558374
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647056
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46620309
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 25362484
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40834097
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 41000766
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26478144
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 41117930
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795593
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7633920

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (CID 7558376) is N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is CC[C@H](C)N(C(=O)CSc1nnc2ccccn12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The InChIKey is YSOOTPLWHJLUHK-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-3-12(2)20(13-7-9-25(22,23)11-13)15(21)10-24-16-18-17-14-6-4-5-8-19(14)16/h4-6,8,12-13H,3,7,9-11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide has a molecular weight of 382.51 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 7558376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).