N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C18H25N3O3S2 — CID 40552324

IUPACN-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@H](C)N(C(=O)CSc1nc(C)cc(C)c1C#N)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O3S2/c1-5-14(4)21(15-6-7-26(23,24)11-15)17(22)10-25-18-16(9-19)12(2)8-13(3)20-18/h8,14-15H,5-7,10-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyAWLHKSZQLWZYGD-GJZGRUSLSA-N
MW395.55 g/mol
LogP2.48
Rot. Bonds6

About N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 40552324) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID40552324
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC NameN-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@H](C)N(C(=O)CSc1nc(C)cc(C)c1C#N)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O3S2/c1-5-14(4)21(15-6-7-26(23,24)11-15)17(22)10-25-18-16(9-19)12(2)8-13(3)20-18/h8,14-15H,5-7,10-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyAWLHKSZQLWZYGD-GJZGRUSLSA-N
XLogP2.48
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40646929
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide
CID 8834834
N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7247491
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135599219
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 18123841
2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4876732
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516247
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647056
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
N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7374673
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 41117930

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 40552324) is N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CC[C@H](C)N(C(=O)CSc1nc(C)cc(C)c1C#N)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is AWLHKSZQLWZYGD-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-5-14(4)21(15-6-7-26(23,24)11-15)17(22)10-25-18-16(9-19)12(2)8-13(3)20-18/h8,14-15H,5-7,10-11H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 395.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 40552324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).