2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide

C18H23N3O2S — CID 90622188

IUPAC2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
SMILESCCSc1ccccc1C(=O)Nc1cnn(CC2CCOCC2)c1
InChIInChI=1S/C18H23N3O2S/c1-2-24-17-6-4-3-5-16(17)18(22)20-15-11-19-21(13-15)12-14-7-9-23-10-8-14/h3-6,11,13-14H,2,7-10,12H2,1H3,(H,20,22)
InChIKeyZHPSPIUOWLANTA-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.67
Rot. Bonds6

About 2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide

2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide (PubChem CID 90622188) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
PubChem CID90622188
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
SMILESCCSc1ccccc1C(=O)Nc1cnn(CC2CCOCC2)c1
InChIInChI=1S/C18H23N3O2S/c1-2-24-17-6-4-3-5-16(17)18(22)20-15-11-19-21(13-15)12-14-7-9-23-10-8-14/h3-6,11,13-14H,2,7-10,12H2,1H3,(H,20,22)
InChIKeyZHPSPIUOWLANTA-UHFFFAOYSA-N
XLogP3.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide (CID 90622188) is 2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide is CCSc1ccccc1C(=O)Nc1cnn(CC2CCOCC2)c1.
What is the InChIKey of 2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide?
The InChIKey is ZHPSPIUOWLANTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-24-17-6-4-3-5-16(17)18(22)20-15-11-19-21(13-15)12-14-7-9-23-10-8-14/h3-6,11,13-14H,2,7-10,12H2,1H3,(H,20,22).
What are the key properties of 2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide?
2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide has a molecular weight of 345.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 90622188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).