N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide

C16H18FN3O2S — CID 90615205

IUPACN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)NCCn1ncc2c1CCOC2
InChIInChI=1S/C16H18FN3O2S/c17-13-1-3-14(4-2-13)23-11-16(21)18-6-7-20-15-5-8-22-10-12(15)9-19-20/h1-4,9H,5-8,10-11H2,(H,18,21)
InChIKeySOOWUFGKTAQSJU-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.00
Rot. Bonds6

About N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide

N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 90615205) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID90615205
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC NameN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)NCCn1ncc2c1CCOC2
InChIInChI=1S/C16H18FN3O2S/c17-13-1-3-14(4-2-13)23-11-16(21)18-6-7-20-15-5-8-22-10-12(15)9-19-20/h1-4,9H,5-8,10-11H2,(H,18,21)
InChIKeySOOWUFGKTAQSJU-UHFFFAOYSA-N
XLogP2.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide (CID 90615205) is N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1)NCCn1ncc2c1CCOC2.
What is the InChIKey of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is SOOWUFGKTAQSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c17-13-1-3-14(4-2-13)23-11-16(21)18-6-7-20-15-5-8-22-10-12(15)9-19-20/h1-4,9H,5-8,10-11H2,(H,18,21).
What are the key properties of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 335.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 90615205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).