2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C14H22N4O3S — CID 95612923

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1cc(C)n(C2CN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)n1
InChIInChI=1S/C14H22N4O3S/c1-10-5-11(2)18(16-10)13-6-17(7-13)8-14(19)15-12-3-4-22(20,21)9-12/h5,12-13H,3-4,6-9H2,1-2H3,(H,15,19)/t12-/m1/s1
InChIKeyHFSWWBNPIDGEIM-GFCCVEGCSA-N
MW326.42 g/mol
LogP-0.34
Rot. Bonds4

About 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 95612923) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID95612923
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1cc(C)n(C2CN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)n1
InChIInChI=1S/C14H22N4O3S/c1-10-5-11(2)18(16-10)13-6-17(7-13)8-14(19)15-12-3-4-22(20,21)9-12/h5,12-13H,3-4,6-9H2,1-2H3,(H,15,19)/t12-/m1/s1
InChIKeyHFSWWBNPIDGEIM-GFCCVEGCSA-N
XLogP-0.34
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 45148400
N-(1,1-dioxothiolan-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 45147569
2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56781800
N-(1,1-dioxothiolan-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 51170868
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 62061998
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35334633
N-[2-[(1R)-1-cyclopropylethyl]pyrazol-3-yl]-2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]acetamide
CID 98157374
N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide
CID 110689965
N-(1,1-dioxothiolan-3-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107225582
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 95153079
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 94819756
2-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 95139844

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 95612923) is 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is Cc1cc(C)n(C2CN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is HFSWWBNPIDGEIM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-10-5-11(2)18(16-10)13-6-17(7-13)8-14(19)15-12-3-4-22(20,21)9-12/h5,12-13H,3-4,6-9H2,1-2H3,(H,15,19)/t12-/m1/s1.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 326.42 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 95612923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).