(2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C20H25N3OS — CID 154583779

IUPAC(2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCCSc1ccccc1C(=O)N1C2CCC1CC(n1cc(C)cn1)C2
InChIInChI=1S/C20H25N3OS/c1-3-25-19-7-5-4-6-18(19)20(24)23-15-8-9-16(23)11-17(10-15)22-13-14(2)12-21-22/h4-7,12-13,15-17H,3,8-11H2,1-2H3
InChIKeyDYUVNGFTOJMRCC-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.31
Rot. Bonds4

About (2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 154583779) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is (2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID154583779
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name(2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCCSc1ccccc1C(=O)N1C2CCC1CC(n1cc(C)cn1)C2
InChIInChI=1S/C20H25N3OS/c1-3-25-19-7-5-4-6-18(19)20(24)23-15-8-9-16(23)11-17(10-15)22-13-14(2)12-21-22/h4-7,12-13,15-17H,3,8-11H2,1-2H3
InChIKeyDYUVNGFTOJMRCC-UHFFFAOYSA-N
XLogP4.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 154583779) is (2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is CCSc1ccccc1C(=O)N1C2CCC1CC(n1cc(C)cn1)C2.
What is the InChIKey of (2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is DYUVNGFTOJMRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-3-25-19-7-5-4-6-18(19)20(24)23-15-8-9-16(23)11-17(10-15)22-13-14(2)12-21-22/h4-7,12-13,15-17H,3,8-11H2,1-2H3.
What are the key properties of (2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 355.51 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 154583779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).