N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide

C16H24N4O4S2 — CID 8533606

IUPACN-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1CCSC1=O
InChIInChI=1S/C16H24N4O4S2/c1-11-14(8-18(3)15(21)9-19-5-6-25-16(19)22)12(2)20(17-11)13-4-7-26(23,24)10-13/h13H,4-10H2,1-3H3/t13-/m1/s1
InChIKeyKOPDJPTYCCAXLJ-CYBMUJFWSA-N
MW400.53 g/mol
LogP0.99
Rot. Bonds5

About N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide

N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide (PubChem CID 8533606) has the molecular formula C16H24N4O4S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
PubChem CID8533606
Molecular FormulaC16H24N4O4S2
Molecular Weight400.53 g/mol
Exact Mass400.12
IUPAC NameN-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1CCSC1=O
InChIInChI=1S/C16H24N4O4S2/c1-11-14(8-18(3)15(21)9-19-5-6-25-16(19)22)12(2)20(17-11)13-4-7-26(23,24)10-13/h13H,4-10H2,1-3H3/t13-/m1/s1
InChIKeyKOPDJPTYCCAXLJ-CYBMUJFWSA-N
XLogP0.99
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide with MolForge

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Related Compounds

2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 9194549
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 40820780
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 31547763
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 17411404
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-phenylphenoxy)acetamide
CID 41013494
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
CID 31548113
4-(difluoromethoxy)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 31544872
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 31490077
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-3-indol-1-yl-N-methylpropanamide
CID 41024327

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide?
The IUPAC name of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide (CID 8533606) is N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide.
What is the SMILES notation for N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide?
The canonical SMILES for N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1CCSC1=O.
What is the InChIKey of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide?
The InChIKey is KOPDJPTYCCAXLJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N4O4S2/c1-11-14(8-18(3)15(21)9-19-5-6-25-16(19)22)12(2)20(17-11)13-4-7-26(23,24)10-13/h13H,4-10H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide?
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide has a molecular weight of 400.53 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide is sourced from PubChem (CID 8533606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).