N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide

C20H27N3O2S — CID 90622225

IUPACN-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2cnn(CC3CCOCC3)c2)cc1
InChIInChI=1S/C20H27N3O2S/c1-15(2)26-19-5-3-16(4-6-19)11-20(24)22-18-12-21-23(14-18)13-17-7-9-25-10-8-17/h3-6,12,14-15,17H,7-11,13H2,1-2H3,(H,22,24)
InChIKeyPWSMKFLGAGWKGA-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.99
Rot. Bonds7

About N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 90622225) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID90622225
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2cnn(CC3CCOCC3)c2)cc1
InChIInChI=1S/C20H27N3O2S/c1-15(2)26-19-5-3-16(4-6-19)11-20(24)22-18-12-21-23(14-18)13-17-7-9-25-10-8-17/h3-6,12,14-15,17H,7-11,13H2,1-2H3,(H,22,24)
InChIKeyPWSMKFLGAGWKGA-UHFFFAOYSA-N
XLogP3.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-ethyl-1H-pyrazol-4-yl)-5-((1R,2R)-2-((tetrahydro-2H-pyran-4-ylmethyl)-amino)cyclopropyl)-thiophene-3-carboxamide
CID 118432902
N-(1-ethylpyrazol-4-yl)-5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide
CID 131709616
2-(4-(isopropylthio)phenyl)-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)acetamide
CID 71808039
2-((4-fluorophenyl)thio)-N-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrazol-4-yl)acetamide
CID 90622209
2-[4-(propan-2-ylsulfanyl)phenyl]-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
CID 52907364
2-(ethylsulfanyl)-N-[1-(oxolan-3-yl)-1H-pyrazol-4-yl]benzamide
CID 71810108
2-(benzylthio)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)acetamide
CID 71810195
3-(phenylthio)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)propanamide
CID 71810229
2-(4-(isopropylsulfonyl)phenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)acetamide
CID 71810230
N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-1-(thiophen-2-yl)cyclopentanecarboxamide
CID 71810233
N-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrazol-4-yl)-2-(thiophen-2-yl)acetamide
CID 76149519
4-(N,N-dimethylsulfamoyl)-N-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrazol-4-yl)benzamide
CID 76149521

Frequently Asked Questions

What is the IUPAC name of N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 90622225) is N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is CC(C)Sc1ccc(CC(=O)Nc2cnn(CC3CCOCC3)c2)cc1.
What is the InChIKey of N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is PWSMKFLGAGWKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15(2)26-19-5-3-16(4-6-19)11-20(24)22-18-12-21-23(14-18)13-17-7-9-25-10-8-17/h3-6,12,14-15,17H,7-11,13H2,1-2H3,(H,22,24).
What are the key properties of N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 373.52 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 90622225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).