3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C18H17N5O2S — CID 35946259

IUPAC3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCN(Cc1cnn(-c2ccccc2)c1)Cn1nc(-c2cccs2)oc1=O
InChIInChI=1S/C18H17N5O2S/c1-21(11-14-10-19-22(12-14)15-6-3-2-4-7-15)13-23-18(24)25-17(20-23)16-8-5-9-26-16/h2-10,12H,11,13H2,1H3
InChIKeyCENNPFZTAGALHX-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.84
Rot. Bonds6

About 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 35946259) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID35946259
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCN(Cc1cnn(-c2ccccc2)c1)Cn1nc(-c2cccs2)oc1=O
InChIInChI=1S/C18H17N5O2S/c1-21(11-14-10-19-22(12-14)15-6-3-2-4-7-15)13-23-18(24)25-17(20-23)16-8-5-9-26-16/h2-10,12H,11,13H2,1H3
InChIKeyCENNPFZTAGALHX-UHFFFAOYSA-N
XLogP2.84
TPSA69.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 27056848
3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 55464751
N-methyl-4-[[methyl-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 36742051
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17407858
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9322014
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-phenylphthalazin-1-one
CID 36697142
3-(2-phenylpropyl)-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 119033318
5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 55430163
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9322302
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 8962276
3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 27393478
1-[1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 28955690

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 35946259) is 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is CN(Cc1cnn(-c2ccccc2)c1)Cn1nc(-c2cccs2)oc1=O.
What is the InChIKey of 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is CENNPFZTAGALHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-21(11-14-10-19-22(12-14)15-6-3-2-4-7-15)13-23-18(24)25-17(20-23)16-8-5-9-26-16/h2-10,12H,11,13H2,1H3.
What are the key properties of 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 367.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 35946259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).