N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide

C18H24N4O3S — CID 86991683

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
SMILESCN(CC(=O)NCc1cnn(Cc2ccccc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O3S/c1-21(17-7-8-26(24,25)14-17)13-18(23)19-9-16-10-20-22(12-16)11-15-5-3-2-4-6-15/h2-6,10,12,17H,7-9,11,13-14H2,1H3,(H,19,23)
InChIKeyFICHTQHULXNCBJ-UHFFFAOYSA-N
MW376.48 g/mol
LogP0.67
Rot. Bonds7

About N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide

N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide (PubChem CID 86991683) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
PubChem CID86991683
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
SMILESCN(CC(=O)NCc1cnn(Cc2ccccc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O3S/c1-21(17-7-8-26(24,25)14-17)13-18(23)19-9-16-10-20-22(12-16)11-15-5-3-2-4-6-15/h2-6,10,12,17H,7-9,11,13-14H2,1H3,(H,19,23)
InChIKeyFICHTQHULXNCBJ-UHFFFAOYSA-N
XLogP0.67
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)acetamide
CID 94055154
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 99972089
1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
CID 27710840
N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 125171057
N-[(1-benzylpyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 86990135
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 86830047
N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97016106
1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide
CID 94006503
1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide
CID 47031666
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 51286450
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]acetamide
CID 118769438

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide (CID 86991683) is N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide is CN(CC(=O)NCc1cnn(Cc2ccccc2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The InChIKey is FICHTQHULXNCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-21(17-7-8-26(24,25)14-17)13-18(23)19-9-16-10-20-22(12-16)11-15-5-3-2-4-6-15/h2-6,10,12,17H,7-9,11,13-14H2,1H3,(H,19,23).
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide has a molecular weight of 376.48 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide is sourced from PubChem (CID 86991683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).